1-(2-bicyclo[2.1.1]hexanyl)ethanone

C8H12O — CID 105427231

IUPAC1-(2-bicyclo[2.1.1]hexanyl)ethanone
SMILESCC(=O)C1CC2CC1C2
InChIInChI=1S/C8H12O/c1-5(9)8-4-6-2-7(8)3-6/h6-8H,2-4H2,1H3
InChIKeyXUWFWMJYFZTTSN-UHFFFAOYSA-N
MW124.18 g/mol
LogP1.62
Rot. Bonds1

About 1-(2-bicyclo[2.1.1]hexanyl)ethanone

1-(2-bicyclo[2.1.1]hexanyl)ethanone (PubChem CID 105427231) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 1-(2-bicyclo[2.1.1]hexanyl)ethanone.

Molecular Properties

Compound Name1-(2-bicyclo[2.1.1]hexanyl)ethanone
PubChem CID105427231
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name1-(2-bicyclo[2.1.1]hexanyl)ethanone
SMILESCC(=O)C1CC2CC1C2
InChIInChI=1S/C8H12O/c1-5(9)8-4-6-2-7(8)3-6/h6-8H,2-4H2,1H3
InChIKeyXUWFWMJYFZTTSN-UHFFFAOYSA-N
XLogP1.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-acetylbicyclo[2.2.1]heptane-2-carbothioic S-acid
CID 89206754
1-[(1S,2S,3R,5R,7S)-2-tricyclo[3.3.1.03,7]nonanyl]ethanone
CID 129429042
1-(2,3,4-triacetylcyclopentyl)ethanone
CID 20647725
1-[(2S,5S)-5-isothiocyanato-2-bicyclo[2.2.1]heptanyl]ethanone
CID 73355405
1-(2-cyclopentylcyclopropyl)ethanone
CID 62313246
ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate
CID 90952196
[bicyclo[2.2.1]heptane-2-carbonyloxy(methoxy)methyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 20702523
trans-(1S,2S)-2-acetylcyclobutane-1-carboxamide
CID 55290686
(2S)-2-acetylcyclopropane-1-carboxamide
CID 89033165
trans-(1R,2R)-2-acetylcyclobutane-1-carboxamide
CID 45084156
1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]ethanone
CID 177221987
1-[(1S,2S)-2-methoxycyclopropyl]ethanone
CID 134856757

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.1.1]hexanyl)ethanone?
The IUPAC name of 1-(2-bicyclo[2.1.1]hexanyl)ethanone (CID 105427231) is 1-(2-bicyclo[2.1.1]hexanyl)ethanone.
What is the SMILES notation for 1-(2-bicyclo[2.1.1]hexanyl)ethanone?
The canonical SMILES for 1-(2-bicyclo[2.1.1]hexanyl)ethanone is CC(=O)C1CC2CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.1.1]hexanyl)ethanone?
The InChIKey is XUWFWMJYFZTTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-5(9)8-4-6-2-7(8)3-6/h6-8H,2-4H2,1H3.
What are the key properties of 1-(2-bicyclo[2.1.1]hexanyl)ethanone?
1-(2-bicyclo[2.1.1]hexanyl)ethanone has a molecular weight of 124.18 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.1.1]hexanyl)ethanone is sourced from PubChem (CID 105427231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).