4-hex-1-en-3-ylbenzonitrile

C13H15N — CID 134967082

IUPAC4-hex-1-en-3-ylbenzonitrile
SMILESC=CC(CCC)c1ccc(C#N)cc1
InChIInChI=1S/C13H15N/c1-3-5-12(4-2)13-8-6-11(10-14)7-9-13/h4,6-9,12H,2-3,5H2,1H3
InChIKeyJRFQRHOWXSHSPW-UHFFFAOYSA-N
MW185.27 g/mol
LogP3.63
Rot. Bonds4

About 4-hex-1-en-3-ylbenzonitrile

4-hex-1-en-3-ylbenzonitrile (PubChem CID 134967082) has the molecular formula C13H15N and a molecular weight of 185.27 g/mol. Its IUPAC name is 4-hex-1-en-3-ylbenzonitrile.

Molecular Properties

Compound Name4-hex-1-en-3-ylbenzonitrile
PubChem CID134967082
Molecular FormulaC13H15N
Molecular Weight185.27 g/mol
Exact Mass185.12
IUPAC Name4-hex-1-en-3-ylbenzonitrile
SMILESC=CC(CCC)c1ccc(C#N)cc1
InChIInChI=1S/C13H15N/c1-3-5-12(4-2)13-8-6-11(10-14)7-9-13/h4,6-9,12H,2-3,5H2,1H3
InChIKeyJRFQRHOWXSHSPW-UHFFFAOYSA-N
XLogP3.63
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 53.63
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

4-[(Z)-hex-4-en-3-yl]benzonitrile
CID 163526754
4-[1-(4-cyanophenyl)propyl]benzonitrile
CID 143564661
4-[(1S)-1-aminoprop-2-enyl]benzonitrile;hydrochloride
CID 171217684
4-[(1R)-1-aminoprop-2-enyl]benzonitrile;hydrochloride
CID 171198176
4-dodecan-6-ylbenzonitrile
CID 143747223
1-methyl-4-oct-1-en-3-ylbenzene
CID 11805787
4-(1-hydroxynonyl)benzonitrile
CID 115480852
1-fluoro-4-[(3S)-oct-1-en-3-yl]benzene
CID 51353770
4-(1-imidazol-1-ylbutyl)benzonitrile
CID 14514362
4-dodec-1-en-3-ylbenzaldehyde
CID 142770295
4-(5-oxopentan-2-yl)benzonitrile
CID 15818332
4-[(1S)-1-amino-3-methylbut-3-enyl]benzonitrile
CID 130817356

Frequently Asked Questions

What is the IUPAC name of 4-hex-1-en-3-ylbenzonitrile?
The IUPAC name of 4-hex-1-en-3-ylbenzonitrile (CID 134967082) is 4-hex-1-en-3-ylbenzonitrile.
What is the SMILES notation for 4-hex-1-en-3-ylbenzonitrile?
The canonical SMILES for 4-hex-1-en-3-ylbenzonitrile is C=CC(CCC)c1ccc(C#N)cc1.
What is the InChIKey of 4-hex-1-en-3-ylbenzonitrile?
The InChIKey is JRFQRHOWXSHSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N/c1-3-5-12(4-2)13-8-6-11(10-14)7-9-13/h4,6-9,12H,2-3,5H2,1H3.
What are the key properties of 4-hex-1-en-3-ylbenzonitrile?
4-hex-1-en-3-ylbenzonitrile has a molecular weight of 185.27 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hex-1-en-3-ylbenzonitrile is sourced from PubChem (CID 134967082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).