4-acetyl-5-nitro-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 238052
• Molecular Formular: C7H6N2O5
• Molecular Mass: 198.13294
• Monoisotopic Mass: 198.0276713
• SMILES: c1(c(cc([nH]1)C(=O)O)C(=O)C)[N+](=O)[O-]
• Canonical SMILES: CC(=O)c1cc([nH]c1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C7H6N2O5/c1-3(10)4-2-5(7(11)12)8-6(4)9(13)14/h2,8H,1H3,(H,11,12)
• InChIKey: JGZPQCFNNYZOAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-5-nitro-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-acetyl-5-nitro-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-acetyl-5-nitro-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD22391955
• PubChem SID: 164293962
• PubChem CID: 71756074

CALCULATED PROPERTIES

• Acid pKa: 2.910063
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3764396
• LogD (pH = 7.4): -3.9511988
• Log P: 0.21763667
• Molar Refractivity: 44.9313 cm^3
• Polarizability: 16.281952 Å^3
• Polar Surface Area: 115.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.473

Product Information

• Purity: 95%