3-(1,3-dioxopropan-2-yl)-2-nitrobenzoic acid

• ChemBase ID: 10195
• Molecular Formular: C10H7NO6
• Molecular Mass: 237.16568
• Monoisotopic Mass: 237.02733695
• SMILES: c1cc(c(c(c1)C(C=O)C=O)[N+](=O)[O-])C(=O)O
• Canonical SMILES: O=CC(c1cccc(c1[N+](=O)[O-])C(=O)O)C=O
• InChI: InChI=1S/C10H7NO6/c12-4-6(5-13)7-2-1-3-8(10(14)15)9(7)11(16)17/h1-6H,(H,14,15)
• InChIKey: WHFZKCYOFGVOLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-dioxopropan-2-yl)-2-nitrobenzoic acid
• IUPAC Traditional name: 3-(1,3-dioxopropan-2-yl)-2-nitrobenzoic acid
• Synonyms: 2-(3-Hydroxycarbonyl-2-nitrophenyl)malondialdehyde; 2-(3-Carboxy-2-nitrophenyl)malondialdehyde; 2-(3-Hydroxycarbonyl-2-nitrophenyl)-malondialdehyde

Database IDs

• CAS Number: 205680-83-7
• MDL Number: MFCD00216502
• PubChem SID: 160973502
• PubChem CID: 2735188

CALCULATED PROPERTIES

• Acid pKa: -1.5215763
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -5.348183
• LogD (pH = 7.4): -6.0972986
• Log P: 0.62600756
• Molar Refractivity: 56.3874 cm^3
• Polarizability: 20.425463 Å^3
• Polar Surface Area: 117.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215-217°C; 215-217°C(dec)

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false