4-hydroxy-4-(3-nitrophenyl)-2-oxobut-3-enoic acid

• ChemBase ID: 73546
• Molecular Formular: C10H7NO6
• Molecular Mass: 237.16568
• Monoisotopic Mass: 237.02733695
• SMILES: [N+](=O)(c1cc(ccc1)/C(=C/C(=O)C(=O)O)/O)[O-]
• Canonical SMILES: OC(=O)C(=O)/C=C(/c1cccc(c1)[N+](=O)[O-])\O
• InChI: InChI=1S/C10H7NO6/c12-8(5-9(13)10(14)15)6-2-1-3-7(4-6)11(16)17/h1-5,12H,(H,14,15)
• InChIKey: DBNMRWDKCSKCOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-4-(3-nitrophenyl)-2-oxobut-3-enoic acid
• IUPAC Traditional name: 4-hydroxy-4-(3-nitrophenyl)-2-oxobut-3-enoic acid
• Synonyms: 4-Hydroxy-4-(3-nitrophenyl)-2-oxobut-3-enoic acid

Database IDs

• MDL Number: MFCD06245422
• PubChem SID: 162038465
• PubChem CID: 5708336

CALCULATED PROPERTIES

• Acid pKa: 2.03923
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5945702
• LogD (pH = 7.4): -2.4548914
• Log P: 1.6117432
• Molar Refractivity: 57.6229 cm^3
• Polarizability: 20.785276 Å^3
• Polar Surface Area: 120.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive