2-chloro-1-(4-nitro-1H-pyrrol-2-yl)ethan-1-one

• ChemBase ID: 239252
• Molecular Formular: C6H5ClN2O3
• Molecular Mass: 188.5685
• Monoisotopic Mass: 187.99886971
• SMILES: c1([N+](=O)[O-])cc([nH]c1)C(=O)CCl
• Canonical SMILES: [O-][N+](=O)c1cc([nH]c1)C(=O)CCl
• InChI: InChI=1S/C6H5ClN2O3/c7-2-6(10)5-1-4(3-8-5)9(11)12/h1,3,8H,2H2
• InChIKey: KPBVFKXOWOKNRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(4-nitro-1H-pyrrol-2-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone
• Synonyms: 2-chloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone

Database IDs

• CAS Number: 53391-46-1
• MDL Number: MFCD06660508
• PubChem SID: 164295162
• PubChem CID: 4868351

CALCULATED PROPERTIES

• Acid pKa: 9.178214
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0080189
• LogD (pH = 7.4): 1.0011982
• Log P: 1.0081066
• Molar Refractivity: 43.175 cm^3
• Polarizability: 15.69666 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.714

Product Information

• Purity: 95%