4-(2-chloroacetyl)-5-nitro-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 238054
• Molecular Formular: C7H5ClN2O5
• Molecular Mass: 232.578
• Monoisotopic Mass: 231.98869895
• SMILES: c1(c(cc([nH]1)C(=O)O)C(=O)CCl)[N+](=O)[O-]
• Canonical SMILES: ClCC(=O)c1cc([nH]c1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C7H5ClN2O5/c8-2-5(11)3-1-4(7(12)13)9-6(3)10(14)15/h1,9H,2H2,(H,12,13)
• InChIKey: AEBBXNGULWVKNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22391957
• PubChem SID: 164293964
• PubChem CID: 71756076

CALCULATED PROPERTIES

• Acid pKa: 2.7438793
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8433222
• LogD (pH = 7.4): -3.4142938
• Log P: 0.7549805
• Molar Refractivity: 49.6845 cm^3
• Polarizability: 18.235704 Å^3
• Polar Surface Area: 115.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.586

Product Information

• Purity: 95%