[cyano(phenyl)methylidene]amino 6-bromo-2-chloroquinoline-3-carboxylate

• ChemBase ID: 84246
• Molecular Formular: C18H9BrClN3O2
• Molecular Mass: 414.63996
• Monoisotopic Mass: 412.95666622
• SMILES: n1c(c(cc2cc(ccc12)Br)C(=O)O/N=C(/c1ccccc1)\C#N)Cl
• Canonical SMILES: N#C/C(=N\OC(=O)c1cc2cc(Br)ccc2nc1Cl)/c1ccccc1
• InChI: InChI=1S/C18H9BrClN3O2/c19-13-6-7-15-12(8-13)9-14(17(20)22-15)18(24)25-23-16(10-21)11-4-2-1-3-5-11/h1-9H
• InChIKey: YQQRXDDRLCNCQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [cyano(phenyl)methylidene]amino 6-bromo-2-chloroquinoline-3-carboxylate
• IUPAC Traditional name: [cyano(phenyl)methylidene]amino 6-bromo-2-chloroquinoline-3-carboxylate
• Synonyms: N-{[(6-bromo-2-chloroquinolin-3-yl)carbonyl]oxy}benzenecarboximidoyl cyanide

Database IDs

• MDL Number: MFCD00207222
• PubChem SID: 162071362
• PubChem CID: 9582344

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.6722794
• LogD (pH = 7.4): 5.6722794
• Log P: 5.6722794
• Molar Refractivity: 98.2889 cm^3
• Polarizability: 38.0681 Å^3
• Polar Surface Area: 75.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false