5-chloro-N-(cyclopropylmethyl)-3,4-dinitrothiophen-2-amine

• ChemBase ID: 83055
• Molecular Formular: C8H8ClN3O4S
• Molecular Mass: 277.68482
• Monoisotopic Mass: 276.99240443
• SMILES: s1c(c(c(c1Cl)[N+](=O)[O-])[N+](=O)[O-])NCC1CC1
• Canonical SMILES: [O-][N+](=O)c1c(NCC2CC2)sc(c1[N+](=O)[O-])Cl
• InChI: InChI=1S/C8H8ClN3O4S/c9-7-5(11(13)14)6(12(15)16)8(17-7)10-3-4-1-2-4/h4,10H,1-3H2
• InChIKey: BAHQWUMTFRNEPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-(cyclopropylmethyl)-3,4-dinitrothiophen-2-amine
• IUPAC Traditional name: 5-chloro-N-(cyclopropylmethyl)-3,4-dinitrothiophen-2-amine
• Synonyms: N2-cyclopropylmethyl-5-chloro-3,4-dinitrothiophen-2-amine

Database IDs

• MDL Number: MFCD00103067
• PubChem SID: 162070174
• PubChem CID: 2779514

CALCULATED PROPERTIES

• Acid pKa: 14.130091
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4730482
• LogD (pH = 7.4): 3.4730482
• Log P: 3.4730482
• Molar Refractivity: 63.0736 cm^3
• Polarizability: 22.865273 Å^3
• Polar Surface Area: 103.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true