2-(chloromethyl)-4-oxo-1,4-dihydroquinoline-6-carboxamide

• ChemBase ID: 308265
• Molecular Formular: C11H9ClN2O2
• Molecular Mass: 236.65436
• Monoisotopic Mass: 236.03525522
• SMILES: c12c(=O)cc([nH]c1ccc(c2)C(=O)N)CCl
• Canonical SMILES: ClCc1cc(=O)c2c([nH]1)ccc(c2)C(=O)N
• InChI: InChI=1S/C11H9ClN2O2/c12-5-7-4-10(15)8-3-6(11(13)16)1-2-9(8)14-7/h1-4H,5H2,(H2,13,16)(H,14,15)
• InChIKey: WOPQBASOFVWSAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4-oxo-1,4-dihydroquinoline-6-carboxamide
• IUPAC Traditional name: 2-(chloromethyl)-4-oxo-1H-quinoline-6-carboxamide
• Synonyms: 2-(chloromethyl)-4-oxo-1,4-dihydro-6-quinolinecarboxamide

Database IDs

• CAS Number: 946755-57-3
• MDL Number: MFCD11053945

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3102976
• LogD (pH = 7.4): 1.3082211
• Log P: 1.3103248
• Molar Refractivity: 64.5109 cm^3
• Polarizability: 22.626253 Å^3
• Polar Surface Area: 72.19 Å^2