1-(4-chloro-3-nitrophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 112910
• Molecular Formular: C10H5ClN2O4
• Molecular Mass: 252.6107
• Monoisotopic Mass: 251.99378433
• SMILES: N1(c2cc([N+](=O)[O-])c(cc2)Cl)C(=O)C=CC1=O
• Canonical SMILES: O=C1C=CC(=O)N1c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C10H5ClN2O4/c11-7-2-1-6(5-8(7)13(16)17)12-9(14)3-4-10(12)15/h1-5H
• InChIKey: DMLNDCQNBCAVPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-3-nitrophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(4-chloro-3-nitrophenyl)pyrrole-2,5-dione
• Synonyms: 1-(4-chloro-3-nitrophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione; 1-(4-Chloro-3-nitro-phenyl)-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD00175618
• PubChem SID: 162098287
• PubChem CID: 2305077

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7897596
• LogD (pH = 7.4): 1.7897605
• Log P: 1.7897605
• Molar Refractivity: 60.1552 cm^3
• Polarizability: 21.948542 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 182 °C
• Hydrophobicity(logP): 2.103

Product Information

• Purity: >97%; 95%