2-[(1-methyl-4-nitro-1H-pyrrol-2-yl)formamido]acetic acid

• ChemBase ID: 252135
• Molecular Formular: C8H9N3O5
• Molecular Mass: 227.17416
• Monoisotopic Mass: 227.0542204
• SMILES: c1(cc(n(c1)C)C(=O)NCC(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)CNC(=O)c1cc(cn1C)[N+](=O)[O-]
• InChI: InChI=1S/C8H9N3O5/c1-10-4-5(11(15)16)2-6(10)8(14)9-3-7(12)13/h2,4H,3H2,1H3,(H,9,14)(H,12,13)
• InChIKey: QDACBBDMVZBXBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-methyl-4-nitro-1H-pyrrol-2-yl)formamido]acetic acid
• IUPAC Traditional name: [(1-methyl-4-nitropyrrol-2-yl)formamido]acetic acid
• Synonyms: {[(1-methyl-4-nitro-1H-pyrrol-2-yl)carbonyl]amino}acetic acid

Database IDs

• MDL Number: MFCD08246135
• PubChem SID: 164308045
• PubChem CID: 9207815

CALCULATED PROPERTIES

• Acid pKa: 2.7934363
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9575047
• LogD (pH = 7.4): -3.8054652
• Log P: -0.31090903
• Molar Refractivity: 52.9754 cm^3
• Polarizability: 19.02152 Å^3
• Polar Surface Area: 117.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 0.375

Product Information

• Purity: 95%