1-[(1R,3S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-yl]ethanone

C8H11NO — CID 93497816

IUPAC1-[(1R,3S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-yl]ethanone
SMILESCC(=O)[C@H]1N[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C8H11NO/c1-5(10)8-6-2-3-7(4-6)9-8/h2-3,6-9H,4H2,1H3/t6-,7+,8-/m1/s1
InChIKeyVDPUSKHTXQEFSH-GJMOJQLCSA-N
MW137.18 g/mol
LogP0.49
Rot. Bonds1

About 1-[(1R,3S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-yl]ethanone

1-[(1R,3S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-yl]ethanone (PubChem CID 93497816) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 1-[(1R,3S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,3S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-yl]ethanone
PubChem CID93497816
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name1-[(1R,3S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-yl]ethanone
SMILESCC(=O)[C@H]1N[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C8H11NO/c1-5(10)8-6-2-3-7(4-6)9-8/h2-3,6-9H,4H2,1H3/t6-,7+,8-/m1/s1
InChIKeyVDPUSKHTXQEFSH-GJMOJQLCSA-N
XLogP0.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-yl]ethanone?
The IUPAC name of 1-[(1R,3S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-yl]ethanone (CID 93497816) is 1-[(1R,3S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-yl]ethanone.
What is the SMILES notation for 1-[(1R,3S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-yl]ethanone?
The canonical SMILES for 1-[(1R,3S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-yl]ethanone is CC(=O)[C@H]1N[C@H]2C=C[C@@H]1C2.
What is the InChIKey of 1-[(1R,3S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-yl]ethanone?
The InChIKey is VDPUSKHTXQEFSH-GJMOJQLCSA-N. The full InChI is InChI=1S/C8H11NO/c1-5(10)8-6-2-3-7(4-6)9-8/h2-3,6-9H,4H2,1H3/t6-,7+,8-/m1/s1.
What are the key properties of 1-[(1R,3S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-yl]ethanone?
1-[(1R,3S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-yl]ethanone has a molecular weight of 137.18 g/mol, XLogP of 0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S,4S)-2-azabicyclo[2.2.1]hept-5-en-3-yl]ethanone is sourced from PubChem (CID 93497816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).