3-nitrobenzene-1,2-dicarboxamide

• ChemBase ID: 797523
• Molecular Formular: C8H7N3O4
• Molecular Mass: 209.15888
• Monoisotopic Mass: 209.04365572
• SMILES: NC(=O)c1cccc(c1C(=O)N)[N+](=O)[O-]
• Canonical SMILES: NC(=O)c1cccc(c1C(=O)N)[N+](=O)[O-]
• InChI: InChI=1S/C8H7N3O4/c9-7(12)4-2-1-3-5(11(14)15)6(4)8(10)13/h1-3H,(H2,9,12)(H2,10,13)
• InChIKey: GMOAOEGBMSRFFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitrobenzene-1,2-dicarboxamide
• IUPAC Traditional name: 3-nitrobenzene-1,2-dicarboxamide
• Synonyms: 3-Nitrophthalamide

Database IDs

• CAS Number: 96385-50-1

CALCULATED PROPERTIES

• Acid pKa: 11.242194
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3854888
• LogD (pH = 7.4): -0.38543367
• Log P: -0.3854894
• Molar Refractivity: 50.5353 cm^3
• Polarizability: 18.073843 Å^3
• Polar Surface Area: 129.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%