3-(1-methyl-1H-imidazole-2-carbonyl)pyridine

• ChemBase ID: 236870
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: c1(C(=O)c2cnccc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1C(=O)c1cccnc1
• InChI: InChI=1S/C10H9N3O/c1-13-6-5-12-10(13)9(14)8-3-2-4-11-7-8/h2-7H,1H3
• InChIKey: SKGUNIWCUGVKSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-imidazole-2-carbonyl)pyridine
• IUPAC Traditional name: 3-(1-methylimidazole-2-carbonyl)pyridine
• Synonyms: 3-[(1-methyl-1H-imidazol-2-yl)carbonyl]pyridine

Database IDs

• MDL Number: MFCD01464729
• PubChem SID: 164292780
• PubChem CID: 4327743

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.67835987
• LogD (pH = 7.4): 0.6974297
• Log P: 0.6976774
• Molar Refractivity: 51.8053 cm^3
• Polarizability: 19.665138 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.403

Product Information

• Purity: 95%