8-Methyl-3-(2'-nitrothien-5'-yl)carbonyl-3,8-diazabicyclo(3.2.1)octane

HCID 93607

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Basic information

CAS: 57269-28-0
Standard SMILES: CN1CC2CCN(C(=O)c3ccc([N+](=O)[O-])s3)C1C2
InChIKey: TYILFKWCXBXXQZ-UHFFFAOYSA-N
Molecular formula: C12H15N3O3S
Average molar mass: 281.33 g/mol
Monoisotopic mass: 281.08341252

Names & identifiers

Preferred name: 8-Methyl-3-(2'-nitrothien-5'-yl)carbonyl-3,8-diazabicyclo(3.2.1)octane
IUPAC: (7-methyl-2,7-diazabicyclo[3.2.1]octan-2-yl)-(5-nitrothiophen-2-yl)methanone
English name: 8-Methyl-3-(2-nitro-5-thienylcarbonyl)-3,8-diazabicyclo[3.2.1]octane
Molecular formula: C12H15N3O3S
Molecular weight: 281.33

Names & synonyms

57269-28-0BRN 05583378-Methyl-3-(2'-nitrothien-5'-yl)carbonyl-3,8-diazabicyclo(3.2.1)octaneDTXSID509727633,8-Diazabicyclo(3.2.1)octane, 8-methyl-3-(2'-nitrothien-5'-yl)carbonyl-(7-Methyl-2,7-diazabicyclo[3.2.1]octan-2-yl)(5-nitrothiophen-2-yl)methanone8-Methyl-3-(2-nitro-5-thienylcarbonyl)-3,8-diazabicyclo[3.2.1]octaneMethanone, (8-methyl-3,8-diazabicyclo[3.2.1]oct-3-yl)(5-nitro-2-thienyl)-

Database identifiers

CAS: 57269-28-0
PubChem CID: 93607
DTXSID: DTXSID50972763

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 97.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 19
Formal charge: 0
Complexity: 400

Physicochemical properties

Boiling point: 448.8 · 448.8±45.0 °C(Predicted)
Density: 1.383 · 1.383±0.06 g/cm3(Predicted)
pka: 8.82 · 8.82±0.20(Predicted)

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