2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethenone

C9H10O — CID 134893122

IUPAC2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethenone
SMILESO=C=C[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C9H10O/c10-4-3-9-6-7-1-2-8(9)5-7/h1-3,7-9H,5-6H2/t7-,8+,9-/m0/s1
InChIKeyPCKJQJJVXDTONN-YIZRAAEISA-N
MW134.18 g/mol
LogP1.59
Rot. Bonds1

About 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethenone

2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethenone (PubChem CID 134893122) has the molecular formula C9H10O and a molecular weight of 134.18 g/mol. Its IUPAC name is 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethenone.

Molecular Properties

Compound Name2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethenone
PubChem CID134893122
Molecular FormulaC9H10O
Molecular Weight134.18 g/mol
Exact Mass134.07
IUPAC Name2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethenone
SMILESO=C=C[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C9H10O/c10-4-3-9-6-7-1-2-8(9)5-7/h1-3,7-9H,5-6H2/t7-,8+,9-/m0/s1
InChIKeyPCKJQJJVXDTONN-YIZRAAEISA-N
XLogP1.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4R)-bicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 118065983
sodium;bicyclo[2.2.1]hept-5-ene-2-carbaldehyde;hydride
CID 173449401
(1R,4S,5S)-5-ethenylbicyclo[2.2.1]hept-2-ene
CID 6427482
(5R)-5-ethenylbicyclo[2.2.1]hept-2-ene
CID 6428575
(E)-2-(2-bicyclo[2.2.1]hept-5-enyl)ethenamine
CID 89078069
(1S,4S)-5-[(E)-prop-1-enyl]bicyclo[2.2.1]hept-2-ene
CID 58746218
(E)-3-[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]prop-2-enoic acid
CID 44607797
5-but-1-enylbicyclo[2.2.1]hept-2-ene
CID 54508174
5-buta-1,3-dienylbicyclo[2.2.1]hept-2-ene
CID 54145827
(E)-3-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-cyanoprop-2-enamide
CID 98459403
N,N'-bis[(Z)-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]oxamide
CID 124764212
1-[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-N-methoxymethanimine
CID 91172290

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethenone?
The IUPAC name of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethenone (CID 134893122) is 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethenone.
What is the SMILES notation for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethenone?
The canonical SMILES for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethenone is O=C=C[C@H]1C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethenone?
The InChIKey is PCKJQJJVXDTONN-YIZRAAEISA-N. The full InChI is InChI=1S/C9H10O/c10-4-3-9-6-7-1-2-8(9)5-7/h1-3,7-9H,5-6H2/t7-,8+,9-/m0/s1.
What are the key properties of 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethenone?
2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethenone has a molecular weight of 134.18 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]ethenone is sourced from PubChem (CID 134893122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).