4-(5-chloro-3,4-dinitrothiophen-2-yl)morpholine

• ChemBase ID: 83050
• Molecular Formular: C8H8ClN3O5S
• Molecular Mass: 293.68422
• Monoisotopic Mass: 292.98731905
• SMILES: s1c(c(c(c1Cl)[N+](=O)[O-])[N+](=O)[O-])N1CCOCC1
• Canonical SMILES: [O-][N+](=O)c1c(sc(c1[N+](=O)[O-])Cl)N1CCOCC1
• InChI: InChI=1S/C8H8ClN3O5S/c9-7-5(11(13)14)6(12(15)16)8(18-7)10-1-3-17-4-2-10/h1-4H2
• InChIKey: ZAUAZIZNNOLHEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-3,4-dinitrothiophen-2-yl)morpholine
• IUPAC Traditional name: 4-(5-chloro-3,4-dinitrothiophen-2-yl)morpholine
• Synonyms: 4-(5-chloro-3,4-dinitro-2-thienyl)morpholine

Database IDs

• MDL Number: MFCD00114871
• PubChem SID: 162070169
• PubChem CID: 2779504

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4592361
• LogD (pH = 7.4): 2.4592361
• Log P: 2.4592361
• Molar Refractivity: 64.4409 cm^3
• Polarizability: 23.650492 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true