4-{[2-(5-chloro-3,4-dinitrothiophen-2-yl)-2-methylhydrazin-1-ylidene]methyl}benzonitrile

• ChemBase ID: 83058
• Molecular Formular: C13H8ClN5O4S
• Molecular Mass: 365.75172
• Monoisotopic Mass: 364.99855244
• SMILES: s1c(c(c(c1Cl)[N+](=O)[O-])[N+](=O)[O-])N(/N=C/c1ccc(cc1)C#N)C
• Canonical SMILES: N#Cc1ccc(cc1)/C=N/N(c1sc(c(c1[N+](=O)[O-])[N+](=O)[O-])Cl)C
• InChI: InChI=1S/C13H8ClN5O4S/c1-17(16-7-9-4-2-8(6-15)3-5-9)13-11(19(22)23)10(18(20)21)12(14)24-13/h2-5,7H,1H3
• InChIKey: UHEXMKQINFLVKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(5-chloro-3,4-dinitrothiophen-2-yl)-2-methylhydrazin-1-ylidene]methyl}benzonitrile
• IUPAC Traditional name: 4-{[2-(5-chloro-3,4-dinitrothiophen-2-yl)-2-methylhydrazin-1-ylidene]methyl}benzonitrile
• Synonyms: 4-[2-(5-chloro-3,4-dinitro-2-thienyl)-2-methylcarbohydrazonoyl]benzonitrile

Database IDs

• MDL Number: MFCD00103062
• PubChem SID: 162070177
• PubChem CID: 9582258

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.299646
• LogD (pH = 7.4): 4.3000665
• Log P: 4.300072
• Molar Refractivity: 98.7864 cm^3
• Polarizability: 31.94961 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true