2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile

C11H13NO2 — CID 59380735

IUPAC2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile
SMILESCC1(C)C2CC3C1OC(=O)C3(C#N)C2
InChIInChI=1S/C11H13NO2/c1-10(2)6-3-7-8(10)14-9(13)11(7,4-6)5-12/h6-8H,3-4H2,1-2H3
InChIKeyWISBAYPEAJMRJT-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.49
Rot. Bonds

About 2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile

2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile (PubChem CID 59380735) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile
PubChem CID59380735
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile
SMILESCC1(C)C2CC3C1OC(=O)C3(C#N)C2
InChIInChI=1S/C11H13NO2/c1-10(2)6-3-7-8(10)14-9(13)11(7,4-6)5-12/h6-8H,3-4H2,1-2H3
InChIKeyWISBAYPEAJMRJT-UHFFFAOYSA-N
XLogP1.49
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile with MolForge

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Related Compounds

7-oxo-8-oxatetracyclo[4.3.0.02,4.02,9]nonane-6-carbonitrile
CID 155348308
(2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate
CID 141243860
5-hydroxy-2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile
CID 167096807
[(6S)-6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
CID 163429664
2-(1-hydroxy-2,2-dimethylbutoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile
CID 129309000
(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-tert-butyl-4,4-dimethylpentanoate
CID 91480973
(7-cyano-6-oxo-5-oxatricyclo[5.2.1.04,8]decan-3-yl) 2-ethyl-2-methylbutanoate
CID 123377136
1,2,9-trimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile
CID 59380732
2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 58734484
(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4,4-dimethyl-2-propan-2-ylpentanoate
CID 123351974
(1R)-2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 129082399
(1S,6S)-4,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane
CID 169187540

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile?
The IUPAC name of 2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile (CID 59380735) is 2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile.
What is the SMILES notation for 2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile?
The canonical SMILES for 2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile is CC1(C)C2CC3C1OC(=O)C3(C#N)C2.
What is the InChIKey of 2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile?
The InChIKey is WISBAYPEAJMRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-10(2)6-3-7-8(10)14-9(13)11(7,4-6)5-12/h6-8H,3-4H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile?
2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile has a molecular weight of 191.23 g/mol, XLogP of 1.49, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile is sourced from PubChem (CID 59380735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).