3-methoxy-2-oxobicyclo[3.2.2]nona-3,8-diene-6-carbonitrile

C11H11NO2 — CID 166447323

IUPAC3-methoxy-2-oxobicyclo[3.2.2]nona-3,8-diene-6-carbonitrile
SMILESCOC1=CC2C=CC(CC2C#N)C1=O
InChIInChI=1S/C11H11NO2/c1-14-10-5-7-2-3-8(11(10)13)4-9(7)6-12/h2-3,5,7-9H,4H2,1H3
InChIKeyGQHLFRVEJUQCDR-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.43
Rot. Bonds1

About 3-methoxy-2-oxobicyclo[3.2.2]nona-3,8-diene-6-carbonitrile

3-methoxy-2-oxobicyclo[3.2.2]nona-3,8-diene-6-carbonitrile (PubChem CID 166447323) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 3-methoxy-2-oxobicyclo[3.2.2]nona-3,8-diene-6-carbonitrile.

Molecular Properties

Compound Name3-methoxy-2-oxobicyclo[3.2.2]nona-3,8-diene-6-carbonitrile
PubChem CID166447323
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name3-methoxy-2-oxobicyclo[3.2.2]nona-3,8-diene-6-carbonitrile
SMILESCOC1=CC2C=CC(CC2C#N)C1=O
InChIInChI=1S/C11H11NO2/c1-14-10-5-7-2-3-8(11(10)13)4-9(7)6-12/h2-3,5,7-9H,4H2,1H3
InChIKeyGQHLFRVEJUQCDR-UHFFFAOYSA-N
XLogP1.43
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Methoxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile
CID 166447248

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-oxobicyclo[3.2.2]nona-3,8-diene-6-carbonitrile?
The IUPAC name of 3-methoxy-2-oxobicyclo[3.2.2]nona-3,8-diene-6-carbonitrile (CID 166447323) is 3-methoxy-2-oxobicyclo[3.2.2]nona-3,8-diene-6-carbonitrile.
What is the SMILES notation for 3-methoxy-2-oxobicyclo[3.2.2]nona-3,8-diene-6-carbonitrile?
The canonical SMILES for 3-methoxy-2-oxobicyclo[3.2.2]nona-3,8-diene-6-carbonitrile is COC1=CC2C=CC(CC2C#N)C1=O.
What is the InChIKey of 3-methoxy-2-oxobicyclo[3.2.2]nona-3,8-diene-6-carbonitrile?
The InChIKey is GQHLFRVEJUQCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-14-10-5-7-2-3-8(11(10)13)4-9(7)6-12/h2-3,5,7-9H,4H2,1H3.
What are the key properties of 3-methoxy-2-oxobicyclo[3.2.2]nona-3,8-diene-6-carbonitrile?
3-methoxy-2-oxobicyclo[3.2.2]nona-3,8-diene-6-carbonitrile has a molecular weight of 189.21 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-oxobicyclo[3.2.2]nona-3,8-diene-6-carbonitrile is sourced from PubChem (CID 166447323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).