2-(cyclooctanecarbonyl)pentanenitrile

C14H23NO — CID 79405801

IUPAC2-(cyclooctanecarbonyl)pentanenitrile
SMILESCCCC(C#N)C(=O)C1CCCCCCC1
InChIInChI=1S/C14H23NO/c1-2-8-13(11-15)14(16)12-9-6-4-3-5-7-10-12/h12-13H,2-10H2,1H3
InChIKeyVYZSYJPPKJSLKV-UHFFFAOYSA-N
MW221.34 g/mol
LogP3.86
Rot. Bonds4

About 2-(cyclooctanecarbonyl)pentanenitrile

2-(cyclooctanecarbonyl)pentanenitrile (PubChem CID 79405801) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 2-(cyclooctanecarbonyl)pentanenitrile.

Molecular Properties

Compound Name2-(cyclooctanecarbonyl)pentanenitrile
PubChem CID79405801
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name2-(cyclooctanecarbonyl)pentanenitrile
SMILESCCCC(C#N)C(=O)C1CCCCCCC1
InChIInChI=1S/C14H23NO/c1-2-8-13(11-15)14(16)12-9-6-4-3-5-7-10-12/h12-13H,2-10H2,1H3
InChIKeyVYZSYJPPKJSLKV-UHFFFAOYSA-N
XLogP3.86
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethylazepane-1-carbonyl)pentanenitrile
CID 104689799
2-(cyclopentanecarbonyl)-5-pyrimidin-2-ylpentanenitrile
CID 123137982
ethyl 2-(cyclooctanecarbonyl)pentanoate
CID 83043739
(2R)-2-cyano-3-cyclooctyl-N-methyl-3-oxopropanamide
CID 99812743
2-(oxane-2-carbonyl)butanenitrile
CID 62214799
2-cyclohexylpentanenitrile
CID 20506214
2-(cyclohexanecarbonyl)butanoic acid
CID 54295609
N-pentan-2-ylcyclohexanecarboxamide
CID 19916603
1-cyclobutyl-2-methoxypentan-1-one
CID 116708018
1,2-dicyclohexylhexadecan-1-one
CID 142760088
1-cyclobutyl-2-methylbutan-1-one
CID 79446135
(2S)-1-cyclobutyl-2-methylbutan-1-one
CID 142214969

Frequently Asked Questions

What is the IUPAC name of 2-(cyclooctanecarbonyl)pentanenitrile?
The IUPAC name of 2-(cyclooctanecarbonyl)pentanenitrile (CID 79405801) is 2-(cyclooctanecarbonyl)pentanenitrile.
What is the SMILES notation for 2-(cyclooctanecarbonyl)pentanenitrile?
The canonical SMILES for 2-(cyclooctanecarbonyl)pentanenitrile is CCCC(C#N)C(=O)C1CCCCCCC1.
What is the InChIKey of 2-(cyclooctanecarbonyl)pentanenitrile?
The InChIKey is VYZSYJPPKJSLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO/c1-2-8-13(11-15)14(16)12-9-6-4-3-5-7-10-12/h12-13H,2-10H2,1H3.
What are the key properties of 2-(cyclooctanecarbonyl)pentanenitrile?
2-(cyclooctanecarbonyl)pentanenitrile has a molecular weight of 221.34 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclooctanecarbonyl)pentanenitrile is sourced from PubChem (CID 79405801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).