2-methylbicyclo[4.2.0]octa-1(6),3-diene-7,8-dione

C9H8O2 — CID 15110645

IUPAC2-methylbicyclo[4.2.0]octa-1(6),3-diene-7,8-dione
SMILESCC1C=CCc2c1c(=O)c2=O
InChIInChI=1S/C9H8O2/c1-5-3-2-4-6-7(5)9(11)8(6)10/h2-3,5H,4H2,1H3
InChIKeyZWSULLQNUZKSHB-UHFFFAOYSA-N
MW148.16 g/mol
LogP0.50
Rot. Bonds

About 2-methylbicyclo[4.2.0]octa-1(6),3-diene-7,8-dione

2-methylbicyclo[4.2.0]octa-1(6),3-diene-7,8-dione (PubChem CID 15110645) has the molecular formula C9H8O2 and a molecular weight of 148.16 g/mol. Its IUPAC name is 2-methylbicyclo[4.2.0]octa-1(6),3-diene-7,8-dione.

Molecular Properties

Compound Name2-methylbicyclo[4.2.0]octa-1(6),3-diene-7,8-dione
PubChem CID15110645
Molecular FormulaC9H8O2
Molecular Weight148.16 g/mol
Exact Mass148.05
IUPAC Name2-methylbicyclo[4.2.0]octa-1(6),3-diene-7,8-dione
SMILESCC1C=CCc2c1c(=O)c2=O
InChIInChI=1S/C9H8O2/c1-5-3-2-4-6-7(5)9(11)8(6)10/h2-3,5H,4H2,1H3
InChIKeyZWSULLQNUZKSHB-UHFFFAOYSA-N
XLogP0.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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6-ethyl-5-methylcyclohex-3-en-1-one
CID 163600534
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CID 10773151
5,8-dimethyl-1,4-dihydronaphthalene
CID 15646930
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CID 45085527

Frequently Asked Questions

What is the IUPAC name of 2-methylbicyclo[4.2.0]octa-1(6),3-diene-7,8-dione?
The IUPAC name of 2-methylbicyclo[4.2.0]octa-1(6),3-diene-7,8-dione (CID 15110645) is 2-methylbicyclo[4.2.0]octa-1(6),3-diene-7,8-dione.
What is the SMILES notation for 2-methylbicyclo[4.2.0]octa-1(6),3-diene-7,8-dione?
The canonical SMILES for 2-methylbicyclo[4.2.0]octa-1(6),3-diene-7,8-dione is CC1C=CCc2c1c(=O)c2=O.
What is the InChIKey of 2-methylbicyclo[4.2.0]octa-1(6),3-diene-7,8-dione?
The InChIKey is ZWSULLQNUZKSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2/c1-5-3-2-4-6-7(5)9(11)8(6)10/h2-3,5H,4H2,1H3.
What are the key properties of 2-methylbicyclo[4.2.0]octa-1(6),3-diene-7,8-dione?
2-methylbicyclo[4.2.0]octa-1(6),3-diene-7,8-dione has a molecular weight of 148.16 g/mol, XLogP of 0.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbicyclo[4.2.0]octa-1(6),3-diene-7,8-dione is sourced from PubChem (CID 15110645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).