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

• ChemBase ID: 122959
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: c1(C(=O)c2cc(N)ccc2)n(ccn1)C
• Canonical SMILES: Nc1cccc(c1)C(=O)c1nccn1C
• InChI: InChI=1S/C11H11N3O/c1-14-6-5-13-11(14)10(15)8-3-2-4-9(12)7-8/h2-7H,12H2,1H3
• InChIKey: YBNJQQDUXVPNIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-imidazole-2-carbonyl)aniline
• IUPAC Traditional name: 3-(1-methylimidazole-2-carbonyl)aniline
• Synonyms: (3-aminophenyl)(1-methyl-1H-imidazol-2-yl)methanone

Database IDs

• PubChem SID: 162217312
• PubChem CID: 16782124

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0691276
• LogD (pH = 7.4): 1.0862017
• Log P: 1.0864239
• Molar Refractivity: 58.6626 cm^3
• Polarizability: 21.69873 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true