5-methoxytricyclo[6.2.1.02,7]undeca-5,9-diene-3,4-dione

C12H12O3 — CID 45092971

IUPAC5-methoxytricyclo[6.2.1.02,7]undeca-5,9-diene-3,4-dione
SMILESCOC1=CC2C3C=CC(C3)C2C(=O)C1=O
InChIInChI=1S/C12H12O3/c1-15-9-5-8-6-2-3-7(4-6)10(8)12(14)11(9)13/h2-3,5-8,10H,4H2,1H3
InChIKeyCZIFRTCXMXHDPP-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.11
Rot. Bonds1

About 5-methoxytricyclo[6.2.1.02,7]undeca-5,9-diene-3,4-dione

5-methoxytricyclo[6.2.1.02,7]undeca-5,9-diene-3,4-dione (PubChem CID 45092971) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 5-methoxytricyclo[6.2.1.02,7]undeca-5,9-diene-3,4-dione.

Molecular Properties

Compound Name5-methoxytricyclo[6.2.1.02,7]undeca-5,9-diene-3,4-dione
PubChem CID45092971
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name5-methoxytricyclo[6.2.1.02,7]undeca-5,9-diene-3,4-dione
SMILESCOC1=CC2C3C=CC(C3)C2C(=O)C1=O
InChIInChI=1S/C12H12O3/c1-15-9-5-8-6-2-3-7(4-6)10(8)12(14)11(9)13/h2-3,5-8,10H,4H2,1H3
InChIKeyCZIFRTCXMXHDPP-UHFFFAOYSA-N
XLogP1.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxytricyclo[6.2.1.02,7]undeca-5,9-diene-3,4-dione?
The IUPAC name of 5-methoxytricyclo[6.2.1.02,7]undeca-5,9-diene-3,4-dione (CID 45092971) is 5-methoxytricyclo[6.2.1.02,7]undeca-5,9-diene-3,4-dione.
What is the SMILES notation for 5-methoxytricyclo[6.2.1.02,7]undeca-5,9-diene-3,4-dione?
The canonical SMILES for 5-methoxytricyclo[6.2.1.02,7]undeca-5,9-diene-3,4-dione is COC1=CC2C3C=CC(C3)C2C(=O)C1=O.
What is the InChIKey of 5-methoxytricyclo[6.2.1.02,7]undeca-5,9-diene-3,4-dione?
The InChIKey is CZIFRTCXMXHDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-15-9-5-8-6-2-3-7(4-6)10(8)12(14)11(9)13/h2-3,5-8,10H,4H2,1H3.
What are the key properties of 5-methoxytricyclo[6.2.1.02,7]undeca-5,9-diene-3,4-dione?
5-methoxytricyclo[6.2.1.02,7]undeca-5,9-diene-3,4-dione has a molecular weight of 204.22 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxytricyclo[6.2.1.02,7]undeca-5,9-diene-3,4-dione is sourced from PubChem (CID 45092971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).