2-[(2E)-3-(4-nitrophenyl)prop-2-enamido]acetic acid

• ChemBase ID: 250656
• Molecular Formular: C11H10N2O5
• Molecular Mass: 250.2075
• Monoisotopic Mass: 250.05897143
• SMILES: [N+](=O)(c1ccc(/C=C/C(=O)NCC(=O)O)cc1)[O-]
• Canonical SMILES: OC(=O)CNC(=O)/C=C/c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H10N2O5/c14-10(12-7-11(15)16)6-3-8-1-4-9(5-2-8)13(17)18/h1-6H,7H2,(H,12,14)(H,15,16)/b6-3+
• InChIKey: RDUYZCLCAUKCDC-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-3-(4-nitrophenyl)prop-2-enamido]acetic acid
• IUPAC Traditional name: [(2E)-3-(4-nitrophenyl)prop-2-enamido]acetic acid
• Synonyms: {[(2E)-3-(4-nitrophenyl)prop-2-enoyl]amino}acetic acid

Database IDs

• CAS Number: 150013-03-9
• MDL Number: MFCD00489628
• PubChem SID: 164306566
• PubChem CID: 679226

CALCULATED PROPERTIES

• Acid pKa: 3.317783
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1961046
• LogD (pH = 7.4): -2.4516973
• Log P: 0.9707872
• Molar Refractivity: 63.1881 cm^3
• Polarizability: 23.081594 Å^3
• Polar Surface Area: 112.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.26

Product Information

• Purity: 95%