1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone

C9H12O — CID 11040758

IUPAC1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESCC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C9H12O/c1-6(10)9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-5H2,1H3/t7-,8+,9+/m1/s1
InChIKeyNIMLCWCLVJRPFY-VGMNWLOBSA-N
MW136.19 g/mol
LogP1.79
Rot. Bonds1

About 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone

1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone (PubChem CID 11040758) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone.

Molecular Properties

Compound Name1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
PubChem CID11040758
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
SMILESCC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C9H12O/c1-6(10)9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-5H2,1H3/t7-,8+,9+/m1/s1
InChIKeyNIMLCWCLVJRPFY-VGMNWLOBSA-N
XLogP1.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The IUPAC name of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone (CID 11040758) is 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone.
What is the SMILES notation for 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The canonical SMILES for 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone is CC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
The InChIKey is NIMLCWCLVJRPFY-VGMNWLOBSA-N. The full InChI is InChI=1S/C9H12O/c1-6(10)9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-5H2,1H3/t7-,8+,9+/m1/s1.
What are the key properties of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone?
1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone has a molecular weight of 136.19 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone is sourced from PubChem (CID 11040758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).