3-(cycloocten-1-yl)pentanenitrile

C13H21N — CID 154231567

IUPAC3-(cycloocten-1-yl)pentanenitrile
SMILESCCC(CC#N)C1=CCCCCCC1
InChIInChI=1S/C13H21N/c1-2-12(10-11-14)13-8-6-4-3-5-7-9-13/h8,12H,2-7,9-10H2,1H3
InChIKeyOGXFYEDZHBPLSL-UHFFFAOYSA-N
MW191.32 g/mol
LogP4.21
Rot. Bonds3

About 3-(cycloocten-1-yl)pentanenitrile

3-(cycloocten-1-yl)pentanenitrile (PubChem CID 154231567) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 3-(cycloocten-1-yl)pentanenitrile.

Molecular Properties

Compound Name3-(cycloocten-1-yl)pentanenitrile
PubChem CID154231567
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name3-(cycloocten-1-yl)pentanenitrile
SMILESCCC(CC#N)C1=CCCCCCC1
InChIInChI=1S/C13H21N/c1-2-12(10-11-14)13-8-6-4-3-5-7-9-13/h8,12H,2-7,9-10H2,1H3
InChIKeyOGXFYEDZHBPLSL-UHFFFAOYSA-N
XLogP4.21
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopenten-1-yl)butan-1-ol
CID 70396066
1-[(2R)-butan-2-yl]cyclohexene
CID 13107632
[1-(cyclohexen-1-yl)-2-methylbutyl]hydrazine
CID 106648898
(3S)-4-[4-(cyclohepten-1-yl)phenyl]-3-hydroxybutanenitrile
CID 125465886
1-(cycloocten-1-yl)-2-ethoxybutan-1-amine
CID 106654440
ethyl 2-[(1E)-cyclododecen-1-yl]-2-hydroxyacetate
CID 165457413
[1-(cycloocten-1-yl)-2-ethoxybutyl]hydrazine
CID 106649558
1-(cyclohexen-1-yl)-2-methoxy-N-methylbutan-1-amine
CID 106654431
(1R)-1-(cyclopenten-1-yl)propan-1-amine
CID 82763490
1-(cyclohexen-1-yl)butan-1-amine
CID 62079375
1-(cycloocten-1-yl)-2-ethylsulfanyl-N-methylethanamine
CID 106653108
1-(cyclohepten-1-yl)-2,2-diethoxyethanamine
CID 106653819

Frequently Asked Questions

What is the IUPAC name of 3-(cycloocten-1-yl)pentanenitrile?
The IUPAC name of 3-(cycloocten-1-yl)pentanenitrile (CID 154231567) is 3-(cycloocten-1-yl)pentanenitrile.
What is the SMILES notation for 3-(cycloocten-1-yl)pentanenitrile?
The canonical SMILES for 3-(cycloocten-1-yl)pentanenitrile is CCC(CC#N)C1=CCCCCCC1.
What is the InChIKey of 3-(cycloocten-1-yl)pentanenitrile?
The InChIKey is OGXFYEDZHBPLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N/c1-2-12(10-11-14)13-8-6-4-3-5-7-9-13/h8,12H,2-7,9-10H2,1H3.
What are the key properties of 3-(cycloocten-1-yl)pentanenitrile?
3-(cycloocten-1-yl)pentanenitrile has a molecular weight of 191.32 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cycloocten-1-yl)pentanenitrile is sourced from PubChem (CID 154231567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).