3-{[(dimethylamino)methylidene]amino}phenyl N-methylcarbamate

• ChemBase ID: 127471
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: O=C(Oc1cccc(/N=C/N(C)C)c1)NC
• Canonical SMILES: CNC(=O)Oc1cccc(c1)/N=C/N(C)C
• InChI: InChI=1S/C11H15N3O2/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3/h4-8H,1-3H3,(H,12,15)
• InChIKey: RMFNNCGOSPBBAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(dimethylamino)methylidene]amino}phenyl N-methylcarbamate
• IUPAC Traditional name: formetanate
• Synonyms: Carzol; Formetanate

Database IDs

• CAS Number: 22259-30-9
• PubChem SID: 162221790
• PubChem CID: 31099
• Chemspider ID: 28856
• Wikipedia Title: Formetanate

CALCULATED PROPERTIES

• Acid pKa: 14.771622
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6955465
• LogD (pH = 7.4): -0.24719019
• Log P: 1.0769151
• Molar Refractivity: 63.6182 cm^3
• Polarizability: 23.266443 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true