4-nitro-N,N-bis(propan-2-yl)benzamide

• ChemBase ID: 301184
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: CC(C)N(C(C)C)C(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CC(N(C(=O)c1ccc(cc1)[N+](=O)[O-])C(C)C)C
• InChI: InChI=1S/C13H18N2O3/c1-9(2)14(10(3)4)13(16)11-5-7-12(8-6-11)15(17)18/h5-10H,1-4H3
• InChIKey: RDBKRCFDYJOIDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-N,N-bis(propan-2-yl)benzamide
• IUPAC Traditional name: N,N-diisopropyl-4-nitrobenzamide
• Synonyms: N,N-Diisopropyl-4-nitrobenzamide

Database IDs

• MDL Number: MFCD00584230

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7579882
• LogD (pH = 7.4): 2.7579885
• Log P: 2.7579885
• Molar Refractivity: 70.5893 cm^3
• Polarizability: 26.085684 Å^3
• Polar Surface Area: 66.13 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%