(E)-N'-(2-cyano-4-nitrophenyl)-N,N-dimethylmethanimidamide

• ChemBase ID: 44276
• Molecular Formular: C10H10N4O2
• Molecular Mass: 218.212
• Monoisotopic Mass: 218.08037558
• SMILES: c1(ccc(c(c1)C#N)/N=C/N(C)C)[N+](=O)[O-]
• Canonical SMILES: N#Cc1cc(ccc1/N=C/N(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C10H10N4O2/c1-13(2)7-12-10-4-3-9(14(15)16)5-8(10)6-11/h3-5,7H,1-2H3/b12-7+
• InChIKey: RLSZPRPVHOOMBN-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-(2-cyano-4-nitrophenyl)-N,N-dimethylmethanimidamide; N'-(2-cyano-4-nitrophenyl)-N,N-dimethylmethanimidamide
• IUPAC Traditional name: (E)-N'-(2-cyano-4-nitrophenyl)-N,N-dimethylmethanimidamide; N'-(2-cyano-4-nitrophenyl)-N,N-dimethylmethanimidamide
• Synonyms: N'-(2-Cyano-4-nitrophenyl)-N,N-dimethyliminoformamide

Database IDs

• CAS Number: 39263-34-8
• MDL Number: MFCD09027120
• PubChem SID: 162049039
• PubChem CID: 10900084

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3132343
• LogD (pH = 7.4): 1.3747584
• Log P: 1.375604
• Molar Refractivity: 61.9587 cm^3
• Polarizability: 21.430815 Å^3
• Polar Surface Area: 85.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148 °C; 146-148°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%