3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide

• ChemBase ID: 798105
• Molecular Formular: C17H12N2O4
• Molecular Mass: 308.28818
• Monoisotopic Mass: 308.07970687
• SMILES: c1cc2c(cc1)cc(c(c2)C(=O)Nc1cc(ccc1)[N+](=O)[O-])O
• Canonical SMILES: O=C(c1cc2ccccc2cc1O)Nc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C17H12N2O4/c20-16-9-12-5-2-1-4-11(12)8-15(16)17(21)18-13-6-3-7-14(10-13)19(22)23/h1-10,20H,(H,18,21)
• InChIKey: YZJSKRBKHCLMQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide
• IUPAC Traditional name: 3-hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide
• Synonyms: 3-hydroxy-n-(3-nitrophenyl)-2-Naphthalenecarboxamide

Database IDs

• CAS Number: 135-65-9

CALCULATED PROPERTIES

• Acid pKa: 7.698635
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6883075
• LogD (pH = 7.4): 3.5158272
• Log P: 3.6910262
• Molar Refractivity: 86.3431 cm^3
• Polarizability: 32.896717 Å^3
• Polar Surface Area: 92.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%