[amino(phenyl)methylidene]amino 2-chloropyridine-4-carboxylate

• ChemBase ID: 86726
• Molecular Formular: C13H10ClN3O2
• Molecular Mass: 275.6904
• Monoisotopic Mass: 275.04615426
• SMILES: N(=C(\c1ccccc1)/N)/OC(=O)c1ccnc(c1)Cl
• Canonical SMILES: Clc1nccc(c1)C(=O)O/N=C(/c1ccccc1)\N
• InChI: InChI=1S/C13H10ClN3O2/c14-11-8-10(6-7-16-11)13(18)19-17-12(15)9-4-2-1-3-5-9/h1-8H,(H2,15,17)
• InChIKey: QTPKPFVFZDGQEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [amino(phenyl)methylidene]amino 2-chloropyridine-4-carboxylate
• IUPAC Traditional name: [amino(phenyl)methylidene]amino 2-chloropyridine-4-carboxylate
• Synonyms: O1-[(2-chloro-4-pyridyl)carbonyl]benzene-1-carbohydroximamide

Database IDs

• MDL Number: MFCD00833037
• PubChem SID: 162073842
• PubChem CID: 9583150

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6833262
• LogD (pH = 7.4): 2.6940114
• Log P: 2.6941495
• Molar Refractivity: 72.6114 cm^3
• Polarizability: 27.259165 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true