2-carbamoyl-3-nitrobenzoic acid

• ChemBase ID: 269097
• Molecular Formular: C8H6N2O5
• Molecular Mass: 210.14364
• Monoisotopic Mass: 210.0276713
• SMILES: c1(c([N+](=O)[O-])cccc1C(=O)O)C(=O)N
• Canonical SMILES: OC(=O)c1cccc(c1C(=O)N)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O5/c9-7(11)6-4(8(12)13)2-1-3-5(6)10(14)15/h1-3H,(H2,9,11)(H,12,13)
• InChIKey: IGLWGHRTQOYFDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-carbamoyl-3-nitrobenzoic acid
• IUPAC Traditional name: 2-carbamoyl-3-nitrobenzoic acid
• Synonyms: 2-carbamoyl-3-nitrobenzoic acid

Database IDs

• MDL Number: MFCD08445350
• PubChem SID: 164325007
• PubChem CID: 437547

CALCULATED PROPERTIES

• Acid pKa: 3.3386827
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7246314
• LogD (pH = 7.4): -2.9961271
• Log P: 0.4214532
• Molar Refractivity: 49.7173 cm^3
• Polarizability: 17.619558 Å^3
• Polar Surface Area: 126.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.35

Product Information

• Purity: 95%