2-[(4-acetyl-2-nitrophenyl)amino]acetic acid

• ChemBase ID: 59056
• Molecular Formular: C10H10N2O5
• Molecular Mass: 238.1968
• Monoisotopic Mass: 238.05897143
• SMILES: [N+](=O)(c1cc(C(=O)C)ccc1NCC(=O)O)[O-]
• Canonical SMILES: OC(=O)CNc1ccc(cc1[N+](=O)[O-])C(=O)C
• InChI: InChI=1S/C10H10N2O5/c1-6(13)7-2-3-8(11-5-10(14)15)9(4-7)12(16)17/h2-4,11H,5H2,1H3,(H,14,15)
• InChIKey: KRXLTFNZRIFBMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-acetyl-2-nitrophenyl)amino]acetic acid
• IUPAC Traditional name: [(4-acetyl-2-nitrophenyl)amino]acetic acid
• Synonyms: N-(4-Acetyl-2-nitrophenyl)glycine

Database IDs

• MDL Number: MFCD17267862
• PubChem SID: 162063819
• PubChem CID: 51342132

CALCULATED PROPERTIES

• Acid pKa: 2.9904299
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3996514
• LogD (pH = 7.4): -2.4040797
• Log P: 1.071639
• Molar Refractivity: 60.0639 cm^3
• Polarizability: 21.437101 Å^3
• Polar Surface Area: 112.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false