(1-amino-2-chloroethylidene)amino 2-chloropyridine-3-carboxylate

• ChemBase ID: 85905
• Molecular Formular: C8H7Cl2N3O2
• Molecular Mass: 248.06608
• Monoisotopic Mass: 246.99153184
• SMILES: N(=C(\N)/CCl)\OC(=O)c1cccnc1Cl
• Canonical SMILES: N/C(=N\OC(=O)c1cccnc1Cl)/CCl
• InChI: InChI=1S/C8H7Cl2N3O2/c9-4-6(11)13-15-8(14)5-2-1-3-12-7(5)10/h1-3H,4H2,(H2,11,13)
• InChIKey: SEGKGQSKUWWWRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-amino-2-chloroethylidene)amino 2-chloropyridine-3-carboxylate
• IUPAC Traditional name: (1-amino-2-chloroethylidene)amino 2-chloropyridine-3-carboxylate
• Synonyms: 2-chloro-N'-{[(2-chloropyridin-3-yl)carbonyl]oxy}ethanimidamide

Database IDs

• MDL Number: MFCD01567021
• PubChem SID: 162073021
• PubChem CID: 9582881

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3771484
• LogD (pH = 7.4): 1.3773166
• Log P: 1.3773187
• Molar Refractivity: 56.6941 cm^3
• Polarizability: 21.53191 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true