N'-(phenylmethylidene)-2-(tribromo-1H-imidazol-1-yl)acetohydrazide

• ChemBase ID: 82460
• Molecular Formular: C12H9Br3N4O
• Molecular Mass: 464.93806
• Monoisotopic Mass: 461.83264693
• SMILES: n1(c(nc(c1Br)Br)Br)CC(=O)N/N=C/c1ccccc1
• Canonical SMILES: O=C(Cn1c(Br)nc(c1Br)Br)N/N=C/c1ccccc1
• InChI: InChI=1S/C12H9Br3N4O/c13-10-11(14)19(12(15)17-10)7-9(20)18-16-6-8-4-2-1-3-5-8/h1-6H,7H2,(H,18,20)
• InChIKey: CSILVJQTJCCPLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(phenylmethylidene)-2-(tribromo-1H-imidazol-1-yl)acetohydrazide
• IUPAC Traditional name: N'-(phenylmethylidene)-2-(tribromoimidazol-1-yl)acetohydrazide
• Synonyms: N'1-benzylidene-2-(2,4,5-tribromo-1H-imidazol-1-yl)ethanohydrazide

Database IDs

• MDL Number: MFCD00103495
• PubChem SID: 162069579
• PubChem CID: 9582210

CALCULATED PROPERTIES

• Acid pKa: 11.662059
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3961587
• LogD (pH = 7.4): 3.3961697
• Log P: 3.3961911
• Molar Refractivity: 88.41 cm^3
• Polarizability: 33.347645 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true