3,5-dinitro-N,N-dipropylbenzamide

• ChemBase ID: 300367
• Molecular Formular: C13H17N3O5
• Molecular Mass: 295.29118
• Monoisotopic Mass: 295.11682066
• SMILES: CCCN(CCC)C(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: CCCN(C(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])CCC
• InChI: InChI=1S/C13H17N3O5/c1-3-5-14(6-4-2)13(17)10-7-11(15(18)19)9-12(8-10)16(20)21/h7-9H,3-6H2,1-2H3
• InChIKey: KGLWFEAZCZAIPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dinitro-N,N-dipropylbenzamide
• IUPAC Traditional name: 3,5-dinitro-N,N-dipropylbenzamide
• Synonyms: 3,5-Dinitro-N,N-di-n-propylbenzamide

Database IDs

• MDL Number: MFCD00757403

CALCULATED PROPERTIES

• Acid pKa: 19.034359
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9098673
• LogD (pH = 7.4): 2.9098673
• Log P: 2.9098673
• Molar Refractivity: 78.1244 cm^3
• Polarizability: 28.06264 Å^3
• Polar Surface Area: 111.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%