4-[2-(2,4-dinitrophenyl)ethenyl]-N,N-dimethylaniline

• ChemBase ID: 91457
• Molecular Formular: C16H15N3O4
• Molecular Mass: 313.308
• Monoisotopic Mass: 313.10625598
• SMILES: [N+](=O)(c1cc(c(cc1)/C=C/c1ccc(cc1)N(C)C)[N+](=O)[O-])[O-]
• Canonical SMILES: CN(c1ccc(cc1)/C=C/c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C
• InChI: InChI=1S/C16H15N3O4/c1-17(2)14-8-4-12(5-9-14)3-6-13-7-10-15(18(20)21)11-16(13)19(22)23/h3-11H,1-2H3
• InChIKey: FUQVXPNRYJFXSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2,4-dinitrophenyl)ethenyl]-N,N-dimethylaniline
• IUPAC Traditional name: 4-[2-(2,4-dinitrophenyl)ethenyl]-N,N-dimethylaniline
• Synonyms: 4-(Dimethylamino)-2',4'-dinitrostilbene

Database IDs

• MDL Number: MFCD00136227
• PubChem SID: 162078156
• PubChem CID: 5702890

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.2221794
• LogD (pH = 7.4): 4.3000107
• Log P: 4.3010993
• Molar Refractivity: 90.5908 cm^3
• Polarizability: 32.06784 Å^3
• Polar Surface Area: 94.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant