2-methylquinoline-3-carboxamide

• ChemBase ID: 193619
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: c1(c(nc2c(c1)cccc2)C)C(=O)N
• Canonical SMILES: NC(=O)c1cc2ccccc2nc1C
• InChI: InChI=1S/C11H10N2O/c1-7-9(11(12)14)6-8-4-2-3-5-10(8)13-7/h2-6H,1H3,(H2,12,14)
• InChIKey: YSIMFLSKCUKIKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylquinoline-3-carboxamide
• IUPAC Traditional name: 2-methylquinoline-3-carboxamide

Database IDs

• PubChem SID: 164249529
• PubChem CID: 674255

CALCULATED PROPERTIES

• Acid pKa: 14.166368
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1013387
• LogD (pH = 7.4): 1.1127633
• Log P: 1.112911
• Molar Refractivity: 53.6492 cm^3
• Polarizability: 21.556969 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds