4-nitro-1H-pyrrole-2-carbonyl chloride

• ChemBase ID: 799197
• Molecular Formular: C5H3ClN2O3
• Molecular Mass: 174.54192
• Monoisotopic Mass: 173.98321965
• SMILES: [nH]1c(cc(c1)[N+](=O)[O-])C(=O)Cl
• Canonical SMILES: [O-][N+](=O)c1c[nH]c(c1)C(=O)Cl
• InChI: InChI=1S/C5H3ClN2O3/c6-5(9)4-1-3(2-7-4)8(10)11/h1-2,7H
• InChIKey: MKSGLOKBGODMDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-1H-pyrrole-2-carbonyl chloride
• IUPAC Traditional name: 4-nitro-1H-pyrrole-2-carbonyl chloride
• Synonyms: 4-nitro-1H-pyrrole-2-carbonyl chloride

Database IDs

• CAS Number: 28494-49-7

CALCULATED PROPERTIES

• Acid pKa: 9.999943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1040145
• LogD (pH = 7.4): 1.1029787
• Log P: 1.1040277
• Molar Refractivity: 38.1295 cm^3
• Polarizability: 13.930677 Å^3
• Polar Surface Area: 76.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%