| Common Name |
1,2,5-Trimethyl-1H-pyrrole
| Description |
1,2,5-Trimethyl-1H-pyrrole is a maillard product1,2,5-Trimethyl-1H-pyrrole belongs to the family of Pyrroles. These are compounds containing a pyrrole ring, which is a five-member aromatic heterocycle with one nitrogen atom and four carbon atoms.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29722 (1,2,5-Trimethyl-1H-pyrrole)
| Synonyms |
| Value |
Source |
Pyrrole, 1,2,5-trimethylHMDB
| Chemical Formlia |
C7H11N
| Average Molecliar Weight |
109.1689
| Monoisotopic Molecliar Weight |
109.089149357
| IUPAC Name |
1,2,5-trimethyl-1H-pyrrole
| Traditional Name |
1,2,5-trimethylpyrrole
| CAS Registry Number |
930-87-0
| SMILES |
CN1C(C)=CC=C1C
| InChI Identifier |
InChI=1S/C7H11N/c1-6-4-5-7(2)8(6)3/h4-5H,1-3H3
| InChI Key |
YRABRACUKBOTKB-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as n-methylpyrroles. These are organic heterocyclic compounds containing a N-methylated pyrrole.
| Kingdom |
Organic compounds
| Super Class |
Organoheterocyclic compounds
| Class |
Pyrroles
| Sub Class |
Substituted pyrroles
| Direct Parent |
N-methylpyrroles
| Alternative Parents |
Heteroaromatic compounds
Azacyclic compounds
Organonitrogen compounds
Hydrocarbon derivatives
| Substituents |
N-methylpyrrole
Heteroaromatic compound
Azacycle
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound
| Molecliar Framework |
Aromatic heteromonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility1.38 mg/mLALOGPS
logP1.73ALOGPS
logP1.68ChemAxon
logS-1.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area4.93 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity36.01 m3·mol-1ChemAxon
Polarizability13.39 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000916
| KNApSAcK ID |
Not Available
| Chemspider ID |
63445
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29722
| Metagene Link |
HMDB29722
| METLIN ID |
Not Available
| PubChem Compound |
70260
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: KM11060
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 22146575