3-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-one

C9H8O — CID 2752737

IUPAC3-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-one
SMILESCc1ccc2c(c1)CC2=O
InChIInChI=1S/C9H8O/c1-6-2-3-8-7(4-6)5-9(8)10/h2-4H,5H2,1H3
InChIKeyHUOFKGGCNLSHMK-UHFFFAOYSA-N
MW132.16 g/mol
LogP1.73
Rot. Bonds

About 3-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-one

3-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-one (PubChem CID 2752737) has the molecular formula C9H8O and a molecular weight of 132.16 g/mol. Its IUPAC name is 3-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-one.

Molecular Properties

Compound Name3-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-one
PubChem CID2752737
Molecular FormulaC9H8O
Molecular Weight132.16 g/mol
Exact Mass132.06
IUPAC Name3-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-one
SMILESCc1ccc2c(c1)CC2=O
InChIInChI=1S/C9H8O/c1-6-2-3-8-7(4-6)5-9(8)10/h2-4H,5H2,1H3
InChIKeyHUOFKGGCNLSHMK-UHFFFAOYSA-N
XLogP1.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-one?
The IUPAC name of 3-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-one (CID 2752737) is 3-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-one.
What is the SMILES notation for 3-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-one?
The canonical SMILES for 3-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-one is Cc1ccc2c(c1)CC2=O.
What is the InChIKey of 3-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-one?
The InChIKey is HUOFKGGCNLSHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O/c1-6-2-3-8-7(4-6)5-9(8)10/h2-4H,5H2,1H3.
What are the key properties of 3-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-one?
3-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-one has a molecular weight of 132.16 g/mol, XLogP of 1.73, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-one is sourced from PubChem (CID 2752737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).