5-methoxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile

C11H11NO2 — CID 166447248

IUPAC5-methoxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile
SMILESCOC12C=CC(C=CC1=O)CC2C#N
InChIInChI=1S/C11H11NO2/c1-14-11-5-4-8(2-3-10(11)13)6-9(11)7-12/h2-5,8-9H,6H2,1H3
InChIKeyNWDGKIHAANUOPF-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.23
Rot. Bonds1

About 5-methoxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile

5-methoxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile (PubChem CID 166447248) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 5-methoxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile.

Molecular Properties

Compound Name5-methoxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile
PubChem CID166447248
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name5-methoxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile
SMILESCOC12C=CC(C=CC1=O)CC2C#N
InChIInChI=1S/C11H11NO2/c1-14-11-5-4-8(2-3-10(11)13)6-9(11)7-12/h2-5,8-9H,6H2,1H3
InChIKeyNWDGKIHAANUOPF-UHFFFAOYSA-N
XLogP1.23
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 ≤ 51.23
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

(1R,5S,6S)-5-methyl-2-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile
CID 139256618
3-Methoxy-2-oxobicyclo[3.2.2]nona-3,8-diene-6-carbonitrile
CID 166447323
Bicyclo[3.2.2]nona-3,6-dien-2-one, 1-methoxy-
CID 572732
(1R,5R)-1-methoxybicyclo[3.2.2]nona-3,6-dien-2-one
CID 130906183
(1S,5S)-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile
CID 10559204
(1R,5S)-1,5-dimethyl-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6-carbonitrile
CID 11052196
(1S,5R,6S)-5-hydroxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile
CID 44603958
1,5-Dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile
CID 85185594
(1S,5R,6R)-5-hydroxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile
CID 102161636

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile?
The IUPAC name of 5-methoxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile (CID 166447248) is 5-methoxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile.
What is the SMILES notation for 5-methoxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile?
The canonical SMILES for 5-methoxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile is COC12C=CC(C=CC1=O)CC2C#N.
What is the InChIKey of 5-methoxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile?
The InChIKey is NWDGKIHAANUOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-14-11-5-4-8(2-3-10(11)13)6-9(11)7-12/h2-5,8-9H,6H2,1H3.
What are the key properties of 5-methoxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile?
5-methoxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile has a molecular weight of 189.21 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile is sourced from PubChem (CID 166447248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).