[amino(2,6-dichloropyridin-4-yl)methylidene]amino 2,2-dimethylpropanoate

• ChemBase ID: 84313
• Molecular Formular: C11H13Cl2N3O2
• Molecular Mass: 290.14582
• Monoisotopic Mass: 289.03848203
• SMILES: n1c(cc(cc1Cl)/C(=N/OC(=O)C(C)(C)C)/N)Cl
• Canonical SMILES: N/C(=N\OC(=O)C(C)(C)C)/c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C11H13Cl2N3O2/c1-11(2,3)10(17)18-16-9(14)6-4-7(12)15-8(13)5-6/h4-5H,1-3H3,(H2,14,16)
• InChIKey: PVJLCWRGHJLKSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [amino(2,6-dichloropyridin-4-yl)methylidene]amino 2,2-dimethylpropanoate
• IUPAC Traditional name: [amino(2,6-dichloropyridin-4-yl)methylidene]amino 2,2-dimethylpropanoate
• Synonyms: O4-(2,2-dimethylpropanoyl)-2,6-dichloropyridine-4-carbohydroximamide

Database IDs

• MDL Number: MFCD00831550
• PubChem SID: 162071429
• PubChem CID: 5709537

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.263338
• LogD (pH = 7.4): 3.2637281
• Log P: 3.2637331
• Molar Refractivity: 71.5094 cm^3
• Polarizability: 27.085384 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true