3-(2-bicyclo[2.2.1]hept-5-enylidene)bicyclo[2.2.1]heptan-2-one

C14H16O — CID 117070196

IUPAC3-(2-bicyclo[2.2.1]hept-5-enylidene)bicyclo[2.2.1]heptan-2-one
SMILESO=C1C(=C2CC3C=CC2C3)C2CCC1C2
InChIInChI=1S/C14H16O/c15-14-11-4-3-10(7-11)13(14)12-6-8-1-2-9(12)5-8/h1-2,8-11H,3-7H2
InChIKeyXMGOEJLNWLFCEK-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.88
Rot. Bonds

About 3-(2-bicyclo[2.2.1]hept-5-enylidene)bicyclo[2.2.1]heptan-2-one

3-(2-bicyclo[2.2.1]hept-5-enylidene)bicyclo[2.2.1]heptan-2-one (PubChem CID 117070196) has the molecular formula C14H16O and a molecular weight of 200.28 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]hept-5-enylidene)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]hept-5-enylidene)bicyclo[2.2.1]heptan-2-one
PubChem CID117070196
Molecular FormulaC14H16O
Molecular Weight200.28 g/mol
Exact Mass200.12
IUPAC Name3-(2-bicyclo[2.2.1]hept-5-enylidene)bicyclo[2.2.1]heptan-2-one
SMILESO=C1C(=C2CC3C=CC2C3)C2CCC1C2
InChIInChI=1S/C14H16O/c15-14-11-4-3-10(7-11)13(14)12-6-8-1-2-9(12)5-8/h1-2,8-11H,3-7H2
InChIKeyXMGOEJLNWLFCEK-UHFFFAOYSA-N
XLogP2.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4S)-bicyclo[2.2.1]hept-5-en-2-one
CID 139246523
(1S,8S)-tricyclo[6.2.1.02,6]undeca-2(6),9-dien-3-one
CID 131041323
tricyclo[8.2.1.14,7]tetradecane-5,6,11,12-tetrone
CID 139469180
(1S,4R)-bicyclo[2.2.1]heptane-2,3-dione
CID 68535573
bicyclo[2.2.1]hept-5-en-2-one;ethene
CID 67271465
tricyclo[6.2.1.02,7]undec-2(7)-ene-3,6-dione
CID 13070254
tricyclo[9.2.1.14,7]pentadecane-5,6,12,13-tetrone
CID 155116648
(1S,5S)-bicyclo[3.2.1]oct-6-en-3-one
CID 7057322
5-ethylidenebicyclo[2.2.1]hept-2-ene;formic acid
CID 70426120
N-cyclohexylbicyclo[2.2.1]hept-5-en-2-imine
CID 141090948
5-(2-bicyclo[2.2.1]hept-5-enylidene)bicyclo[4.2.0]octa-1(6),2-diene
CID 173118499
(1R,4R,9S,12S)-tetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),6-diene-5,8-dione
CID 13484355

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enylidene)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enylidene)bicyclo[2.2.1]heptan-2-one (CID 117070196) is 3-(2-bicyclo[2.2.1]hept-5-enylidene)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]hept-5-enylidene)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 3-(2-bicyclo[2.2.1]hept-5-enylidene)bicyclo[2.2.1]heptan-2-one is O=C1C(=C2CC3C=CC2C3)C2CCC1C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]hept-5-enylidene)bicyclo[2.2.1]heptan-2-one?
The InChIKey is XMGOEJLNWLFCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O/c15-14-11-4-3-10(7-11)13(14)12-6-8-1-2-9(12)5-8/h1-2,8-11H,3-7H2.
What are the key properties of 3-(2-bicyclo[2.2.1]hept-5-enylidene)bicyclo[2.2.1]heptan-2-one?
3-(2-bicyclo[2.2.1]hept-5-enylidene)bicyclo[2.2.1]heptan-2-one has a molecular weight of 200.28 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]hept-5-enylidene)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 117070196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).