[1-(2-hydroxyphenyl)ethylidene]amino 4-chloro-3-nitrobenzoate

• ChemBase ID: 80961
• Molecular Formular: C15H11ClN2O5
• Molecular Mass: 334.71124
• Monoisotopic Mass: 334.03564914
• SMILES: [N+](=O)(c1c(ccc(c1)C(=O)O/N=C(/c1c(cccc1)O)\C)Cl)[O-]
• Canonical SMILES: O=C(c1ccc(c(c1)[N+](=O)[O-])Cl)O/N=C(/c1ccccc1O)\C
• InChI: InChI=1S/C15H11ClN2O5/c1-9(11-4-2-3-5-14(11)19)17-23-15(20)10-6-7-12(16)13(8-10)18(21)22/h2-8,19H,1H3
• InChIKey: WBNAZWVEISZUSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-hydroxyphenyl)ethylidene]amino 4-chloro-3-nitrobenzoate
• IUPAC Traditional name: [1-(2-hydroxyphenyl)ethylidene]amino 4-chloro-3-nitrobenzoate
• Synonyms: 2-{[(4-chloro-3-nitrobenzoyl)oxy]ethanimidoyl}phenol

Database IDs

• MDL Number: MFCD02682085
• PubChem SID: 162068080
• PubChem CID: 5708734

CALCULATED PROPERTIES

• Acid pKa: 8.578868
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.9775434
• LogD (pH = 7.4): 3.9502418
• Log P: 3.977904
• Molar Refractivity: 84.2149 cm^3
• Polarizability: 31.388334 Å^3
• Polar Surface Area: 104.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true