1-(5-chloro-2-nitrobenzoyl)pyrrolidine

• ChemBase ID: 261802
• Molecular Formular: C11H11ClN2O3
• Molecular Mass: 254.66964
• Monoisotopic Mass: 254.0458199
• SMILES: c1(C(=O)N2CCCC2)c([N+](=O)[O-])ccc(c1)Cl
• Canonical SMILES: O=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCCC1
• InChI: InChI=1S/C11H11ClN2O3/c12-8-3-4-10(14(16)17)9(7-8)11(15)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2
• InChIKey: SSHKTLSLBNQIPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-nitrobenzoyl)pyrrolidine
• IUPAC Traditional name: 1-(5-chloro-2-nitrobenzoyl)pyrrolidine
• Synonyms: 1-[(5-chloro-2-nitrophenyl)carbonyl]pyrrolidine

Database IDs

• MDL Number: MFCD03367024
• PubChem SID: 164317712
• PubChem CID: 3337576

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: 64.6003 cm^3
• Polarizability: 23.653763 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 1.885

Product Information

• Purity: 95%