[(Z)-1-amino-2-nitroethenyl][(4-methoxyphenyl)methyl]amine

• ChemBase ID: 309125
• Molecular Formular: C10H13N3O3
• Molecular Mass: 223.22852
• Monoisotopic Mass: 223.09569129
• SMILES: [N+](=O)(/C=C(\NCc1ccc(cc1)OC)/N)[O-]
• Canonical SMILES: COc1ccc(cc1)CN/C(=C\[N+](=O)[O-])/N
• InChI: InChI=1S/C10H13N3O3/c1-16-9-4-2-8(3-5-9)6-12-10(11)7-13(14)15/h2-5,7,12H,6,11H2,1H3/b10-7-
• InChIKey: LEXSBVKEORUYFG-YFHOEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(Z)-1-amino-2-nitroethenyl][(4-methoxyphenyl)methyl]amine
• IUPAC Traditional name: [(Z)-1-amino-2-nitroethenyl][(4-methoxyphenyl)methyl]amine
• Synonyms: (Z)-N~1~-(4-methoxybenzyl)-2-nitroethylene-1,1-diamine

Database IDs

• CAS Number: 1211892-14-6
• MDL Number: MFCD13188629

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.94609314
• LogD (pH = 7.4): 0.9461972
• Log P: 0.9461986
• Molar Refractivity: 67.6972 cm^3
• Polarizability: 22.34057 Å^3
• Polar Surface Area: 90.42 Å^2