N,N-diethyl-2,4-dinitroaniline

• ChemBase ID: 83759
• Molecular Formular: C10H13N3O4
• Molecular Mass: 239.22792
• Monoisotopic Mass: 239.09060591
• SMILES: [N+](=O)(c1cc(ccc1N(CC)CC)[N+](=O)[O-])[O-]
• Canonical SMILES: CCN(c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CC
• InChI: InChI=1S/C10H13N3O4/c1-3-11(4-2)9-6-5-8(12(14)15)7-10(9)13(16)17/h5-7H,3-4H2,1-2H3
• InChIKey: RAYYZJTYTUPECK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-2,4-dinitroaniline
• IUPAC Traditional name: N,N-diethyl-2,4-dinitroaniline
• Synonyms: N1,N1-diethyl-2,4-dinitroaniline; 2,4-DINITRO-N,N-DIETHYLANILINE

Database IDs

• CAS Number: 837-64-9
• MDL Number: MFCD00047701
• PubChem SID: 162070876
• PubChem CID: 70045

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6748738
• LogD (pH = 7.4): 2.674874
• Log P: 2.674874
• Molar Refractivity: 64.6332 cm^3
• Polarizability: 22.661047 Å^3
• Polar Surface Area: 94.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05204784

MP Biomedicals Rare Chemical collection