bicyclo[3.1.1]hept-3-en-2-one

C7H8O — CID 71360359

IUPACbicyclo[3.1.1]hept-3-en-2-one
SMILESO=C1C=CC2CC1C2
InChIInChI=1S/C7H8O/c8-7-2-1-5-3-6(7)4-5/h1-2,5-6H,3-4H2
InChIKeyXHBHHEUCDDSMHQ-UHFFFAOYSA-N
MW108.14 g/mol
LogP1.15
Rot. Bonds

About bicyclo[3.1.1]hept-3-en-2-one

bicyclo[3.1.1]hept-3-en-2-one (PubChem CID 71360359) has the molecular formula C7H8O and a molecular weight of 108.14 g/mol. Its IUPAC name is bicyclo[3.1.1]hept-3-en-2-one.

Molecular Properties

Compound Namebicyclo[3.1.1]hept-3-en-2-one
PubChem CID71360359
Molecular FormulaC7H8O
Molecular Weight108.14 g/mol
Exact Mass108.06
IUPAC Namebicyclo[3.1.1]hept-3-en-2-one
SMILESO=C1C=CC2CC1C2
InChIInChI=1S/C7H8O/c8-7-2-1-5-3-6(7)4-5/h1-2,5-6H,3-4H2
InChIKeyXHBHHEUCDDSMHQ-UHFFFAOYSA-N
XLogP1.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.1]hept-3-en-2-one?
The IUPAC name of bicyclo[3.1.1]hept-3-en-2-one (CID 71360359) is bicyclo[3.1.1]hept-3-en-2-one.
What is the SMILES notation for bicyclo[3.1.1]hept-3-en-2-one?
The canonical SMILES for bicyclo[3.1.1]hept-3-en-2-one is O=C1C=CC2CC1C2.
What is the InChIKey of bicyclo[3.1.1]hept-3-en-2-one?
The InChIKey is XHBHHEUCDDSMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O/c8-7-2-1-5-3-6(7)4-5/h1-2,5-6H,3-4H2.
What are the key properties of bicyclo[3.1.1]hept-3-en-2-one?
bicyclo[3.1.1]hept-3-en-2-one has a molecular weight of 108.14 g/mol, XLogP of 1.15, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.1]hept-3-en-2-one is sourced from PubChem (CID 71360359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).