(E)-(methyl N-(4-methylphenyl)carboximidate)

• ChemBase ID: 117037
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: N(=C\OC)/c1ccc(cc1)C
• Canonical SMILES: CO/C=N/c1ccc(cc1)C
• InChI: InChI=1S/C9H11NO/c1-8-3-5-9(6-4-8)10-7-11-2/h3-7H,1-2H3/b10-7+
• InChIKey: JVFZTLGIXAFEDP-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-(methyl N-(4-methylphenyl)carboximidate)
• IUPAC Traditional name: (E)-(methyl N-(4-methylphenyl)carboximidate)
• Synonyms: methyl (4-methylphenyl)imidoformate

Database IDs

• MDL Number: MFCD21091981
• PubChem SID: 162101929
• PubChem CID: 12350223

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5159318
• LogD (pH = 7.4): 2.5159626
• Log P: 2.5159628
• Molar Refractivity: 46.978 cm^3
• Polarizability: 17.175419 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.165

Product Information

• Purity: 95%