[(2-methoxyphenyl)amino]carbonitrile

• ChemBase ID: 51113
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: C(#N)Nc1c(OC)cccc1
• Canonical SMILES: N#CNc1ccccc1OC
• InChI: InChI=1S/C8H8N2O/c1-11-8-5-3-2-4-7(8)10-6-9/h2-5,10H,1H3
• InChIKey: GGHNCFFNFXYQKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-methoxyphenyl)amino]carbonitrile
• IUPAC Traditional name: (2-methoxyphenyl)aminocarbonitrile
• Synonyms: (2-Methoxyphenyl)cyanamide

Database IDs

• MDL Number: MFCD00119021
• PubChem SID: 162055876
• PubChem CID: 12295935

CALCULATED PROPERTIES

• Acid pKa: 17.339146
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2688692
• LogD (pH = 7.4): 1.2688692
• Log P: 1.2688692
• Molar Refractivity: 43.6739 cm^3
• Polarizability: 15.663234 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false