N,N-dimethyl-4-[(E)-2-nitroethenyl]aniline

• ChemBase ID: 113245
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: [N+](=O)(/C=C/c1ccc(N(C)C)cc1)[O-]
• Canonical SMILES: CN(c1ccc(cc1)/C=C/[N+](=O)[O-])C
• InChI: InChI=1S/C10H12N2O2/c1-11(2)10-5-3-9(4-6-10)7-8-12(13)14/h3-8H,1-2H3/b8-7+
• InChIKey: RIXCESCQOUSSJX-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-[(E)-2-nitroethenyl]aniline
• IUPAC Traditional name: β-nitro-4-dimethylaminostyrene
• Synonyms: N,N-dimethyl-N-{4-[2-nitrovinyl]phenyl}amine; N,N-dimethyl-4-[(E)-2-nitrovinyl]aniline

Database IDs

• MDL Number: MFCD00156298
• PubChem SID: 162098750
• PubChem CID: 774089

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1939218
• LogD (pH = 7.4): 2.2348444
• Log P: 2.2353919
• Molar Refractivity: 56.4769 cm^3
• Polarizability: 20.562487 Å^3
• Polar Surface Area: 49.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 185°C
• Partition Coefficient: 2.114
• Hydrophobicity(logP): 2.384

Product Information

• Purity: 95%; 95+%