2-chloro-N-cyclopentylpyridine-3-carboxamide

• ChemBase ID: 49562
• Molecular Formular: C11H13ClN2O
• Molecular Mass: 224.68672
• Monoisotopic Mass: 224.07164073
• SMILES: C(=O)(c1c(nccc1)Cl)NC1CCCC1
• Canonical SMILES: O=C(c1cccnc1Cl)NC1CCCC1
• InChI: InChI=1S/C11H13ClN2O/c12-10-9(6-3-7-13-10)11(15)14-8-4-1-2-5-8/h3,6-8H,1-2,4-5H2,(H,14,15)
• InChIKey: ROXFDGGIMQZRPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-cyclopentylpyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-cyclopentylpyridine-3-carboxamide
• Synonyms: 2-Chloro-N-cyclopentylnicotinamide

Database IDs

• MDL Number: MFCD00848989
• PubChem SID: 162054325
• PubChem CID: 803643

CALCULATED PROPERTIES

• Acid pKa: 12.743199
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.008812
• LogD (pH = 7.4): 2.0088117
• Log P: 2.0088134
• Molar Refractivity: 60.1555 cm^3
• Polarizability: 22.714247 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false