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

• ChemBase ID: 83057
• Molecular Formular: C12H9ClN4O5S
• Molecular Mass: 356.74166
• Monoisotopic Mass: 355.99821809
• SMILES: s1c(c(c(c1Cl)[N+](=O)[O-])[N+](=O)[O-])N(/N=C/c1c(cccc1)O)C
• Canonical SMILES: CN(c1sc(c(c1[N+](=O)[O-])[N+](=O)[O-])Cl)/N=C/c1ccccc1O
• InChI: InChI=1S/C12H9ClN4O5S/c1-15(14-6-7-4-2-3-5-8(7)18)12-10(17(21)22)9(16(19)20)11(13)23-12/h2-6,18H,1H3
• InChIKey: HPNBAPQTZQHOFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00114876
• PubChem SID: 162070176
• PubChem CID: 5709103

CALCULATED PROPERTIES

• Acid pKa: 8.257729
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.139421
• LogD (pH = 7.4): 4.0843673
• Log P: 4.1404104
• Molar Refractivity: 95.0457 cm^3
• Polarizability: 30.768936 Å^3
• Polar Surface Area: 127.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true