5-chloro-N-[(3-chlorophenyl)methyl]-3,4-dinitrothiophen-2-amine

• ChemBase ID: 83053
• Molecular Formular: C11H7Cl2N3O4S
• Molecular Mass: 348.16198
• Monoisotopic Mass: 346.95343208
• SMILES: s1c(c(c(c1Cl)[N+](=O)[O-])[N+](=O)[O-])NCc1cccc(c1)Cl
• Canonical SMILES: Clc1cccc(c1)CNc1sc(c(c1[N+](=O)[O-])[N+](=O)[O-])Cl
• InChI: InChI=1S/C11H7Cl2N3O4S/c12-7-3-1-2-6(4-7)5-14-11-9(16(19)20)8(15(17)18)10(13)21-11/h1-4,14H,5H2
• InChIKey: HWSNZUGZVVMWMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-[(3-chlorophenyl)methyl]-3,4-dinitrothiophen-2-amine
• IUPAC Traditional name: 5-chloro-N-[(3-chlorophenyl)methyl]-3,4-dinitrothiophen-2-amine
• Synonyms: N2-(3-chlorobenzyl)-5-chloro-3,4-dinitrothiophen-2-amine

Database IDs

• MDL Number: MFCD00103066
• PubChem SID: 162070172
• PubChem CID: 2779510

CALCULATED PROPERTIES

• Acid pKa: 13.35986
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.0209885
• LogD (pH = 7.4): 5.0209885
• Log P: 5.0209885
• Molar Refractivity: 80.549 cm^3
• Polarizability: 29.48047 Å^3
• Polar Surface Area: 103.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false