N'-cyano-N-(4-methoxyphenyl)methanimidamide

• ChemBase ID: 85959
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: N(=C\Nc1ccc(cc1)OC)/C#N
• Canonical SMILES: COc1ccc(cc1)N/C=N/C#N
• InChI: InChI=1S/C9H9N3O/c1-13-9-4-2-8(3-5-9)12-7-11-6-10/h2-5,7H,1H3,(H,11,12)
• InChIKey: YSRNIRBJKABZHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-cyano-N-(4-methoxyphenyl)methanimidamide
• IUPAC Traditional name: N'-cyano-N-(4-methoxyphenyl)methanimidamide
• Synonyms: N'-cyano-N-(4-methoxyphenyl)iminoformamide

Database IDs

• MDL Number: MFCD01934438
• PubChem SID: 162073075
• PubChem CID: 2796924

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2214048
• LogD (pH = 7.4): 1.2214398
• Log P: 1.2214403
• Molar Refractivity: 50.8064 cm^3
• Polarizability: 18.238548 Å^3
• Polar Surface Area: 57.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true