2-[(4-methyl-3-nitrophenyl)formamido]acetic acid

• ChemBase ID: 252070
• Molecular Formular: C10H10N2O5
• Molecular Mass: 238.1968
• Monoisotopic Mass: 238.05897143
• SMILES: [N+](=O)(c1cc(C(=O)NCC(=O)O)ccc1C)[O-]
• Canonical SMILES: OC(=O)CNC(=O)c1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C10H10N2O5/c1-6-2-3-7(4-8(6)12(16)17)10(15)11-5-9(13)14/h2-4H,5H2,1H3,(H,11,15)(H,13,14)
• InChIKey: FBJVVYJQHFWBDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methyl-3-nitrophenyl)formamido]acetic acid
• IUPAC Traditional name: [(4-methyl-3-nitrophenyl)formamido]acetic acid
• Synonyms: [(4-methyl-3-nitrobenzoyl)amino]acetic acid

Database IDs

• MDL Number: MFCD00277924
• PubChem SID: 164307980
• PubChem CID: 2727671

CALCULATED PROPERTIES

• Acid pKa: 2.771011
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6870487
• LogD (pH = 7.4): -2.5172982
• Log P: 0.97895104
• Molar Refractivity: 58.4836 cm^3
• Polarizability: 21.183357 Å^3
• Polar Surface Area: 112.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.248

Product Information

• Purity: 95%