4-chloro-3-nitro-N,N-bis(propan-2-yl)benzamide

• ChemBase ID: 301051
• Molecular Formular: C13H17ClN2O3
• Molecular Mass: 284.73868
• Monoisotopic Mass: 284.09277009
• SMILES: CC(C)N(C(C)C)C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• Canonical SMILES: CC(N(C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)C(C)C)C
• InChI: InChI=1S/C13H17ClN2O3/c1-8(2)15(9(3)4)13(17)10-5-6-11(14)12(7-10)16(18)19/h5-9H,1-4H3
• InChIKey: HGKGYXFSDLNRFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-nitro-N,N-bis(propan-2-yl)benzamide
• IUPAC Traditional name: 4-chloro-N,N-diisopropyl-3-nitrobenzamide
• Synonyms: 4-Chloro-N,N-diisopropyl-3-nitrobenzamide

Database IDs

• MDL Number: MFCD00586913

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.362033
• LogD (pH = 7.4): 3.3620331
• Log P: 3.3620331
• Molar Refractivity: 75.3941 cm^3
• Polarizability: 28.038568 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%