2,4-dichloro-6-({2-[1-(2-chloro-5-nitrophenyl)ethylidene]hydrazin-1-ylidene}methyl)phenol

• ChemBase ID: 81460
• Molecular Formular: C15H10Cl3N3O3
• Molecular Mass: 386.6172
• Monoisotopic Mass: 384.97877424
• SMILES: [N+](=O)(c1cc(c(cc1)Cl)/C(=N/N=C/c1c(c(cc(c1)Cl)Cl)O)/C)[O-]
• Canonical SMILES: Clc1cc(/C=N/N=C(/c2cc(ccc2Cl)[N+](=O)[O-])\C)c(c(c1)Cl)O
• InChI: InChI=1S/C15H10Cl3N3O3/c1-8(12-6-11(21(23)24)2-3-13(12)17)20-19-7-9-4-10(16)5-14(18)15(9)22/h2-7,22H,1H3
• InChIKey: WRPSBCXQTOKNSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-({2-[1-(2-chloro-5-nitrophenyl)ethylidene]hydrazin-1-ylidene}methyl)phenol
• IUPAC Traditional name: 2,4-dichloro-6-({2-[1-(2-chloro-5-nitrophenyl)ethylidene]hydrazin-1-ylidene}methyl)phenol
• Synonyms: 3,5-dichloro-2-hydroxybenzaldehyde N-[1-(2-chloro-5-nitrophenyl)ethylidene]hydrazone

Database IDs

• MDL Number: MFCD01312294
• PubChem SID: 162068579
• PubChem CID: 71299449

CALCULATED PROPERTIES

• Acid pKa: 6.6624146
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.705301
• LogD (pH = 7.4): 3.9421022
• Log P: 4.7339563
• Molar Refractivity: 95.337 cm^3
• Polarizability: 35.15104 Å^3
• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true