N,N-dimethyl-3,5-dinitroaniline

• ChemBase ID: 59356
• Molecular Formular: C8H9N3O4
• Molecular Mass: 211.17476
• Monoisotopic Mass: 211.05930578
• SMILES: c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])N(C)C
• Canonical SMILES: CN(c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])C
• InChI: InChI=1S/C8H9N3O4/c1-9(2)6-3-7(10(12)13)5-8(4-6)11(14)15/h3-5H,1-2H3
• InChIKey: OXIFFLMOPHMUEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3,5-dinitroaniline
• IUPAC Traditional name: N,N-dimethyl-3,5-dinitroaniline
• Synonyms: N,N-Dimethyl-3,5-dinitroaniline

Database IDs

• MDL Number: MFCD00671530
• PubChem SID: 162064119
• PubChem CID: 50936924

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.961257
• LogD (pH = 7.4): 1.961258
• Log P: 1.961258
• Molar Refractivity: 55.136 cm^3
• Polarizability: 19.024555 Å^3
• Polar Surface Area: 94.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false