8-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-3-carbonitrile

C11H13NO2 — CID 88990267

IUPAC8-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-3-carbonitrile
SMILESCC1CC2CC1C1C(=O)OC(C#N)C21
InChIInChI=1S/C11H13NO2/c1-5-2-6-3-7(5)10-9(6)8(4-12)14-11(10)13/h5-10H,2-3H2,1H3
InChIKeyIKELWODYPBMUOK-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.34
Rot. Bonds

About 8-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-3-carbonitrile

8-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-3-carbonitrile (PubChem CID 88990267) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 8-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-3-carbonitrile.

Molecular Properties

Compound Name8-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-3-carbonitrile
PubChem CID88990267
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name8-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-3-carbonitrile
SMILESCC1CC2CC1C1C(=O)OC(C#N)C21
InChIInChI=1S/C11H13NO2/c1-5-2-6-3-7(5)10-9(6)8(4-12)14-11(10)13/h5-10H,2-3H2,1H3
InChIKeyIKELWODYPBMUOK-UHFFFAOYSA-N
XLogP1.34
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 ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl alpha-cyano-2-norbornaneacetate
CID 260386
(1S,2S,5S,6R,7R)-5-ethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 101370439
(1S,2S,5R,6R,7R)-5-ethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 101370440
methyl (1R,2R,3S,4S)-3-cyanobicyclo[2.2.1]heptane-2-carboxylate
CID 101943824
ethyl (2S)-2-cyanobicyclo[2.2.1]heptane-2-carboxylate
CID 260727
ethyl (1S,2R,3S,4R)-3-cyanobicyclo[2.2.1]heptane-2-carboxylate
CID 102323023
methyl (1S,2R,3S,4R)-3-cyanobicyclo[2.2.1]heptane-2-carboxylate
CID 132567234
Ethyl 3-cyanobicyclo[2.2.1]heptane-2-carboxylate
CID 12002528
5-Methyl-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 21049882
8,9-Dimethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 21344449
5-[2-(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)ethyl]oxolan-2-one
CID 22979007
2-Cyanoethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 23550656

Frequently Asked Questions

What is the IUPAC name of 8-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-3-carbonitrile?
The IUPAC name of 8-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-3-carbonitrile (CID 88990267) is 8-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-3-carbonitrile.
What is the SMILES notation for 8-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-3-carbonitrile?
The canonical SMILES for 8-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-3-carbonitrile is CC1CC2CC1C1C(=O)OC(C#N)C21.
What is the InChIKey of 8-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-3-carbonitrile?
The InChIKey is IKELWODYPBMUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-5-2-6-3-7(5)10-9(6)8(4-12)14-11(10)13/h5-10H,2-3H2,1H3.
What are the key properties of 8-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-3-carbonitrile?
8-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-3-carbonitrile has a molecular weight of 191.23 g/mol, XLogP of 1.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-5-oxo-4-oxatricyclo[5.2.1.02,6]decane-3-carbonitrile is sourced from PubChem (CID 88990267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).