bicyclo[2.2.1]hept-5-en-2-one;ethene

C9H12O — CID 67271465

IUPACbicyclo[2.2.1]hept-5-en-2-one;ethene
SMILESC=C.O=C1CC2C=CC1C2
InChIInChI=1S/C7H8O.C2H4/c8-7-4-5-1-2-6(7)3-5;1-2/h1-2,5-6H,3-4H2;1-2H2
InChIKeyQUPYMDYMPYYKGR-UHFFFAOYSA-N
MW136.19 g/mol
LogP1.95
Rot. Bonds

About bicyclo[2.2.1]hept-5-en-2-one;ethene

bicyclo[2.2.1]hept-5-en-2-one;ethene (PubChem CID 67271465) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-5-en-2-one;ethene.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-5-en-2-one;ethene
PubChem CID67271465
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Namebicyclo[2.2.1]hept-5-en-2-one;ethene
SMILESC=C.O=C1CC2C=CC1C2
InChIInChI=1S/C7H8O.C2H4/c8-7-4-5-1-2-6(7)3-5;1-2/h1-2,5-6H,3-4H2;1-2H2
InChIKeyQUPYMDYMPYYKGR-UHFFFAOYSA-N
XLogP1.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.95
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 bicyclo[2.2.1]hept-5-en-2-one;ethene?
The IUPAC name of bicyclo[2.2.1]hept-5-en-2-one;ethene (CID 67271465) is bicyclo[2.2.1]hept-5-en-2-one;ethene.
What is the SMILES notation for bicyclo[2.2.1]hept-5-en-2-one;ethene?
The canonical SMILES for bicyclo[2.2.1]hept-5-en-2-one;ethene is C=C.O=C1CC2C=CC1C2.
What is the InChIKey of bicyclo[2.2.1]hept-5-en-2-one;ethene?
The InChIKey is QUPYMDYMPYYKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O.C2H4/c8-7-4-5-1-2-6(7)3-5;1-2/h1-2,5-6H,3-4H2;1-2H2.
What are the key properties of bicyclo[2.2.1]hept-5-en-2-one;ethene?
bicyclo[2.2.1]hept-5-en-2-one;ethene has a molecular weight of 136.19 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-5-en-2-one;ethene is sourced from PubChem (CID 67271465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).