1-[(1R,6S)-9-azatricyclo[4.3.0.02,9]non-3-en-1-yl]ethanone

C10H13NO — CID 138972478

IUPAC1-[(1R,6S)-9-azatricyclo[4.3.0.02,9]non-3-en-1-yl]ethanone
SMILESCC(=O)[C@]12C3C=CC[C@H]1CCN32
InChIInChI=1S/C10H13NO/c1-7(12)10-8-3-2-4-9(10)11(10)6-5-8/h2,4,8-9H,3,5-6H2,1H3/t8-,9?,10+,11?/m0/s1
InChIKeyGDDBREQWFQOARU-QPBDYMMBSA-N
MW163.22 g/mol
LogP0.98
Rot. Bonds1

About 1-[(1R,6S)-9-azatricyclo[4.3.0.02,9]non-3-en-1-yl]ethanone

1-[(1R,6S)-9-azatricyclo[4.3.0.02,9]non-3-en-1-yl]ethanone (PubChem CID 138972478) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 1-[(1R,6S)-9-azatricyclo[4.3.0.02,9]non-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,6S)-9-azatricyclo[4.3.0.02,9]non-3-en-1-yl]ethanone
PubChem CID138972478
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name1-[(1R,6S)-9-azatricyclo[4.3.0.02,9]non-3-en-1-yl]ethanone
SMILESCC(=O)[C@]12C3C=CC[C@H]1CCN32
InChIInChI=1S/C10H13NO/c1-7(12)10-8-3-2-4-9(10)11(10)6-5-8/h2,4,8-9H,3,5-6H2,1H3/t8-,9?,10+,11?/m0/s1
InChIKeyGDDBREQWFQOARU-QPBDYMMBSA-N
XLogP0.98
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-(2-Pyrrolidin-1-ylcyclohex-3-en-1-yl)ethanone
CID 134980510
1-[(1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-en-1-yl]ethanone
CID 134991537
1-(2-Methyl-1,3,3a,7a-tetrahydroisoindol-1-yl)ethanone
CID 89047998
6-Methyl-2-pyrrolidin-1-ylcyclohex-3-en-1-one
CID 175819435
1-[(2R,3R)-3-ethenyl-1-methylpyrrolidin-2-yl]-2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)ethanone
CID 101423117
1-[(2S,3S)-3-ethenyl-1-methylpyrrolidin-2-yl]-2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)ethanone
CID 101423118
1-[(3S,3aS,6aR)-2-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3-yl]ethanone
CID 163490747
1-[(3S,3aS,6aR)-2-methyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3-yl]ethanone
CID 163490748

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,6S)-9-azatricyclo[4.3.0.02,9]non-3-en-1-yl]ethanone?
The IUPAC name of 1-[(1R,6S)-9-azatricyclo[4.3.0.02,9]non-3-en-1-yl]ethanone (CID 138972478) is 1-[(1R,6S)-9-azatricyclo[4.3.0.02,9]non-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1R,6S)-9-azatricyclo[4.3.0.02,9]non-3-en-1-yl]ethanone?
The canonical SMILES for 1-[(1R,6S)-9-azatricyclo[4.3.0.02,9]non-3-en-1-yl]ethanone is CC(=O)[C@]12C3C=CC[C@H]1CCN32.
What is the InChIKey of 1-[(1R,6S)-9-azatricyclo[4.3.0.02,9]non-3-en-1-yl]ethanone?
The InChIKey is GDDBREQWFQOARU-QPBDYMMBSA-N. The full InChI is InChI=1S/C10H13NO/c1-7(12)10-8-3-2-4-9(10)11(10)6-5-8/h2,4,8-9H,3,5-6H2,1H3/t8-,9?,10+,11?/m0/s1.
What are the key properties of 1-[(1R,6S)-9-azatricyclo[4.3.0.02,9]non-3-en-1-yl]ethanone?
1-[(1R,6S)-9-azatricyclo[4.3.0.02,9]non-3-en-1-yl]ethanone has a molecular weight of 163.22 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,6S)-9-azatricyclo[4.3.0.02,9]non-3-en-1-yl]ethanone is sourced from PubChem (CID 138972478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).