2-[(3-nitrophenyl)methylidene]butanoic acid

• ChemBase ID: 108818
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: CC/C(=C/c1cccc(c1)[N+](=O)[O-])/C(=O)O
• Canonical SMILES: CC/C(=C/c1cccc(c1)[N+](=O)[O-])/C(=O)O
• InChI: InChI=1S/C11H11NO4/c1-2-9(11(13)14)6-8-4-3-5-10(7-8)12(15)16/h3-7H,2H2,1H3,(H,13,14)
• InChIKey: QMUHBYNLXQHZNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-nitrophenyl)methylidene]butanoic acid
• IUPAC Traditional name: 2-[(3-nitrophenyl)methylidene]butanoic acid
• Synonyms: α-ETHYL-m-NITROCINNAMIC ACID LOW MELTING ISOMER

Database IDs

• PubChem SID: 162106237
• PubChem CID: 5357371

CALCULATED PROPERTIES

• Acid pKa: 3.5589416
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.98124725
• LogD (pH = 7.4): -0.44074115
• Log P: 2.9161897
• Molar Refractivity: 59.3427 cm^3
• Polarizability: 21.780958 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208855

MP Biomedicals Rare Chemical collection