N-(1-bromo-4-nitroisoquinolin-3-yl)benzamide

• ChemBase ID: 83709
• Molecular Formular: C16H10BrN3O3
• Molecular Mass: 372.1729
• Monoisotopic Mass: 370.9905532
• SMILES: n1c(c2ccccc2c(c1NC(=O)c1ccccc1)[N+](=O)[O-])Br
• Canonical SMILES: O=C(c1ccccc1)Nc1nc(Br)c2c(c1[N+](=O)[O-])cccc2
• InChI: InChI=1S/C16H10BrN3O3/c17-14-12-9-5-4-8-11(12)13(20(22)23)15(18-14)19-16(21)10-6-2-1-3-7-10/h1-9H,(H,18,19,21)
• InChIKey: LDXQRAUCKOQVEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-bromo-4-nitroisoquinolin-3-yl)benzamide
• IUPAC Traditional name: N-(1-bromo-4-nitroisoquinolin-3-yl)benzamide
• Synonyms: N1-(1-bromo-4-nitro-3-isoquinolyl)benzamide

Database IDs

• MDL Number: MFCD00160664
• PubChem SID: 162070826
• PubChem CID: 2780782

CALCULATED PROPERTIES

• Acid pKa: 7.318639
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.339435
• LogD (pH = 7.4): 4.027381
• Log P: 4.345651
• Molar Refractivity: 91.988 cm^3
• Polarizability: 34.243183 Å^3
• Polar Surface Area: 87.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true