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

• ChemBase ID: 84314
• Molecular Formular: C10H9Cl2N3O2
• Molecular Mass: 274.10336
• Monoisotopic Mass: 273.0071819
• SMILES: n1c(cc(cc1Cl)/C(=N/OC(=O)C1CC1)/N)Cl
• Canonical SMILES: N/C(=N\OC(=O)C1CC1)/c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C10H9Cl2N3O2/c11-7-3-6(4-8(12)14-7)9(13)15-17-10(16)5-1-2-5/h3-5H,1-2H2,(H2,13,15)
• InChIKey: VBCPUXGFKJFNNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [amino(2,6-dichloropyridin-4-yl)methylidene]amino cyclopropanecarboxylate
• IUPAC Traditional name: [amino(2,6-dichloropyridin-4-yl)methylidene]amino cyclopropanecarboxylate
• Synonyms: 2,6-dichloro-N'-[(cyclopropylcarbonyl)oxy]pyridine-4-carboximidamide

Database IDs

• MDL Number: MFCD01764498
• PubChem SID: 162071430
• PubChem CID: 5709538

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.243594
• LogD (pH = 7.4): 2.243988
• Log P: 2.243993
• Molar Refractivity: 65.2062 cm^3
• Polarizability: 24.561914 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true