A1BE9

1-[(1S,4S)-1,2,3,4-tetrahydro-1,4-(epiminomethano)naphthalen-10-yl]ethan-1-one

Created:2024-11-04
Last modified:  2024-11-27

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Chemical Details

Formal Charge0
Atom Count30
Chiral Atom Count2
Bond Count32
Aromatic Bond Count6
2D diagram of A1BE9

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Chemical Component Summary

Name1-[(1S,4S)-1,2,3,4-tetrahydro-1,4-(epiminomethano)naphthalen-10-yl]ethan-1-one
Systematic Name (OpenEye OEToolkits)1-[(1~{S},8~{R})-9-azatricyclo[6.2.2.0^{2,7}]dodeca-2,4,6-trien-9-yl]ethanone
FormulaC13 H15 N O
Molecular Weight201.264
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52CC(=O)N1CC2CCC1c1ccccc12
SMILESCACTVS3.385CC(=O)N1C[CH]2CC[CH]1c3ccccc23
SMILESOpenEye OEToolkits3.1.0.0CC(=O)N1CC2CCC1c3c2cccc3
Canonical SMILESCACTVS3.385 CC(=O)N1C[C@H]2CC[C@@H]1c3ccccc23
Canonical SMILESOpenEye OEToolkits3.1.0.0 CC(=O)N1C[C@H]2CC[C@@H]1c3c2cccc3
InChIInChI1.06 InChI=1S/C13H15NO/c1-9(15)14-8-10-6-7-13(14)12-5-3-2-4-11(10)12/h2-5,10,13H,6-8H2,1H3
InChIKeyInChI1.06 ZHZWNSMXXNQTPO-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 172429157