4,6-dichloro-4a,8a-dihydroquinoline-3-carboxamide

• ChemBase ID: 84679
• Molecular Formular: C10H8Cl2N2O
• Molecular Mass: 243.08932
• Monoisotopic Mass: 242.00136825
• SMILES: N1=CC(=C(C2C1C=CC(=C2)Cl)Cl)C(=O)N
• Canonical SMILES: ClC1=CC2C(C=C1)N=CC(=C2Cl)C(=O)N
• InChI: InChI=1S/C10H8Cl2N2O/c11-5-1-2-8-6(3-5)9(12)7(4-14-8)10(13)15/h1-4,6,8H,(H2,13,15)
• InChIKey: RZDZHWDHTIHAOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-4a,8a-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: 4,6-dichloro-4a,8a-dihydroquinoline-3-carboxamide
• Synonyms: 4,6-dichloro-4a,8a-dihydroquinoline-3-carboxamide

Database IDs

• MDL Number: MFCD00831709
• PubChem SID: 162071795
• PubChem CID: 2794847

CALCULATED PROPERTIES

• Acid pKa: 2.2554173
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3025594
• LogD (pH = 7.4): -1.7704973
• Log P: -0.55044985
• Molar Refractivity: 62.9382 cm^3
• Polarizability: 22.648695 Å^3
• Polar Surface Area: 55.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true