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

• ChemBase ID: 258874
• Molecular Formular: C5H3ClN2O4
• Molecular Mass: 190.54132
• Monoisotopic Mass: 189.97813427
• SMILES: c1([nH]c(cc1Cl)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1[nH]c(cc1Cl)C(=O)O
• InChI: InChI=1S/C5H3ClN2O4/c6-2-1-3(5(9)10)7-4(2)8(11)12/h1,7H,(H,9,10)
• InChIKey: LUHFMJNZRSMDEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11840132
• PubChem SID: 164314784
• PubChem CID: 39870823

CALCULATED PROPERTIES

• Acid pKa: 3.4615135
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3279139
• LogD (pH = 7.4): -0.539214
• Log P: 1.2640338
• Molar Refractivity: 39.3333 cm^3
• Polarizability: 14.551025 Å^3
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 1.657

Product Information

• Purity: 95%