(2Z)-2-(N-hydroxyimino)-3-(2-nitrophenyl)propanoic acid

• ChemBase ID: 175373
• Molecular Formular: C9H8N2O5
• Molecular Mass: 224.17022
• Monoisotopic Mass: 224.04332137
• SMILES: c1cccc(c1[N+](=O)[O-])C/C(=N/O)/C(=O)O
• Canonical SMILES: O/N=C(\C(=O)O)/Cc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H8N2O5/c12-9(13)7(10-14)5-6-3-1-2-4-8(6)11(15)16/h1-4,14H,5H2,(H,12,13)/b10-7-
• InChIKey: RSAXUEMHVKBRSZ-YFHOEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(N-hydroxyimino)-3-(2-nitrophenyl)propanoic acid
• IUPAC Traditional name: (2Z)-2-(N-hydroxyimino)-3-(2-nitrophenyl)propanoic acid
• Synonyms: α-(Hydroxyimino)-2-nitro-benzenepropanoic Acid; (o-Nitrophenyl)pyruvic Acid 2-Oxime

Database IDs

• CAS Number: 27878-36-0
• PubChem SID: 164231283
• PubChem CID: 6400570

CALCULATED PROPERTIES

• Acid pKa: 2.6652586
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8723019
• LogD (pH = 7.4): -1.4958632
• Log P: 1.8496778
• Molar Refractivity: 53.858 cm^3
• Polarizability: 19.829432 Å^3
• Polar Surface Area: 115.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Light Brown Solid