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

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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).