4-[4-(dimethylamino)-3-nitrobenzoyl]-N,N-dimethyl-2-nitroaniline

• ChemBase ID: 60300
• Molecular Formular: C17H18N4O5
• Molecular Mass: 358.34862
• Monoisotopic Mass: 358.1277197
• SMILES: c1([N+](=O)[O-])c(ccc(c1)C(=O)c1cc([N+](=O)[O-])c(cc1)N(C)C)N(C)C
• Canonical SMILES: O=C(c1ccc(c(c1)[N+](=O)[O-])N(C)C)c1ccc(c(c1)[N+](=O)[O-])N(C)C
• InChI: InChI=1S/C17H18N4O5/c1-18(2)13-7-5-11(9-15(13)20(23)24)17(22)12-6-8-14(19(3)4)16(10-12)21(25)26/h5-10H,1-4H3
• InChIKey: ZVDVILJUONZMJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(dimethylamino)-3-nitrobenzoyl]-N,N-dimethyl-2-nitroaniline
• IUPAC Traditional name: 4-[4-(dimethylamino)-3-nitrobenzoyl]-N,N-dimethyl-2-nitroaniline
• Synonyms: Bis[4-(dimethylamino)-3-nitrophenyl]methanone

Database IDs

• MDL Number: MFCD00368723
• PubChem SID: 162026041
• PubChem CID: 3464416

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.528653
• LogD (pH = 7.4): 3.5286548
• Log P: 3.528655
• Molar Refractivity: 100.1401 cm^3
• Polarizability: 35.412476 Å^3
• Polar Surface Area: 115.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false