N-cyclopentyl-3,5-dinitrobenzamide

• ChemBase ID: 300462
• Molecular Formular: C12H13N3O5
• Molecular Mass: 279.24872
• Monoisotopic Mass: 279.08552053
• SMILES: c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])NC1CCCC1
• InChI: InChI=1S/C12H13N3O5/c16-12(13-9-3-1-2-4-9)8-5-10(14(17)18)7-11(6-8)15(19)20/h5-7,9H,1-4H2,(H,13,16)
• InChIKey: JBSBERQYYDVIMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-3,5-dinitrobenzamide
• IUPAC Traditional name: N-cyclopentyl-3,5-dinitrobenzamide
• Synonyms: N-Cyclopentyl-3,5-dinitrobenzamide

Database IDs

• MDL Number: MFCD00707284

CALCULATED PROPERTIES

• Acid pKa: 12.949076
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2822323
• LogD (pH = 7.4): 2.2822313
• Log P: 2.2822325
• Molar Refractivity: 71.0957 cm^3
• Polarizability: 25.540604 Å^3
• Polar Surface Area: 120.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%