N,N-dibutyl-2-chloro-4-nitrobenzamide

• ChemBase ID: 300527
• Molecular Formular: C15H21ClN2O3
• Molecular Mass: 312.79184
• Monoisotopic Mass: 312.12407022
• SMILES: CCCCN(CCCC)C(=O)c1ccc(cc1Cl)[N+](=O)[O-]
• Canonical SMILES: CCCCN(C(=O)c1ccc(cc1Cl)[N+](=O)[O-])CCCC
• InChI: InChI=1S/C15H21ClN2O3/c1-3-5-9-17(10-6-4-2)15(19)13-8-7-12(18(20)21)11-14(13)16/h7-8,11H,3-6,9-10H2,1-2H3
• InChIKey: ZTLFUUFVAPCCMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dibutyl-2-chloro-4-nitrobenzamide
• IUPAC Traditional name: N,N-dibutyl-2-chloro-4-nitrobenzamide
• Synonyms: N,N-Di-n-butyl-2-chloro-4-nitrobenzamide

Database IDs

• MDL Number: MFCD01212359

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.463065
• LogD (pH = 7.4): 4.463065
• Log P: 4.463065
• Molar Refractivity: 84.8065 cm^3
• Polarizability: 31.683586 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%