3-cyclooctyl-3-oxopropanenitrile

C11H17NO — CID 15933104

IUPAC3-cyclooctyl-3-oxopropanenitrile
SMILESN#CCC(=O)C1CCCCCCC1
InChIInChI=1S/C11H17NO/c12-9-8-11(13)10-6-4-2-1-3-5-7-10/h10H,1-8H2
InChIKeyFEVIHVGALLBOJB-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.83
Rot. Bonds2

About 3-cyclooctyl-3-oxopropanenitrile

3-cyclooctyl-3-oxopropanenitrile (PubChem CID 15933104) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 3-cyclooctyl-3-oxopropanenitrile.

Molecular Properties

Compound Name3-cyclooctyl-3-oxopropanenitrile
PubChem CID15933104
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name3-cyclooctyl-3-oxopropanenitrile
SMILESN#CCC(=O)C1CCCCCCC1
InChIInChI=1S/C11H17NO/c12-9-8-11(13)10-6-4-2-1-3-5-7-10/h10H,1-8H2
InChIKeyFEVIHVGALLBOJB-UHFFFAOYSA-N
XLogP2.83
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclodecyl-3-oxopropanenitrile
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4-cycloheptyl-4-oxobutanenitrile
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3-cyclohexyl-3-oxopropanenitrile;5-cyclohexyl-1H-pyrazol-3-amine
CID 160865702
3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxopropanenitrile
CID 171938824
tert-butyl (3S)-3-(2-cyanoacetyl)piperidine-1-carboxylate
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3-(1-methylpyrrolidin-3-yl)-3-oxopropanenitrile
CID 116919095
1-cycloheptylpent-4-yn-1-one
CID 65398839
(2-cyclohexyl-2-oxoethyl)-dimethylsulfanium
CID 18547456
N-(cyanomethyl)-N-methylcycloheptanecarboxamide
CID 62586502
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Frequently Asked Questions

What is the IUPAC name of 3-cyclooctyl-3-oxopropanenitrile?
The IUPAC name of 3-cyclooctyl-3-oxopropanenitrile (CID 15933104) is 3-cyclooctyl-3-oxopropanenitrile.
What is the SMILES notation for 3-cyclooctyl-3-oxopropanenitrile?
The canonical SMILES for 3-cyclooctyl-3-oxopropanenitrile is N#CCC(=O)C1CCCCCCC1.
What is the InChIKey of 3-cyclooctyl-3-oxopropanenitrile?
The InChIKey is FEVIHVGALLBOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c12-9-8-11(13)10-6-4-2-1-3-5-7-10/h10H,1-8H2.
What are the key properties of 3-cyclooctyl-3-oxopropanenitrile?
3-cyclooctyl-3-oxopropanenitrile has a molecular weight of 179.26 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclooctyl-3-oxopropanenitrile is sourced from PubChem (CID 15933104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).