1-(4-chloro-3-nitrobenzoyl)pyrrolidine

• ChemBase ID: 309821
• Molecular Formular: C11H11ClN2O3
• Molecular Mass: 254.66964
• Monoisotopic Mass: 254.0458199
• SMILES: [N+](=O)(c1cc(C(=O)N2CCCC2)ccc1Cl)[O-]
• Canonical SMILES: O=C(c1ccc(c(c1)[N+](=O)[O-])Cl)N1CCCC1
• InChI: InChI=1S/C11H11ClN2O3/c12-9-4-3-8(7-10(9)14(16)17)11(15)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2
• InChIKey: WDBLKANQIMBLDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-3-nitrobenzoyl)pyrrolidine
• IUPAC Traditional name: 1-(4-chloro-3-nitrobenzoyl)pyrrolidine
• Synonyms: 1-(4-chloro-3-nitrobenzoyl)pyrrolidine

Database IDs

• MDL Number: MFCD00487316

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2210646
• LogD (pH = 7.4): 2.2210646
• Log P: 2.2210646
• Molar Refractivity: 63.5961 cm^3
• Polarizability: 23.679636 Å^3
• Polar Surface Area: 63.45 Å^2