4-oct-1-en-3-yn-2-ylbenzonitrile

C15H15N — CID 171726824

IUPAC4-oct-1-en-3-yn-2-ylbenzonitrile
SMILESC=C(C#CCCCC)c1ccc(C#N)cc1
InChIInChI=1S/C15H15N/c1-3-4-5-6-7-13(2)15-10-8-14(12-16)9-11-15/h8-11H,2-5H2,1H3
InChIKeyWADNXGBQIQJWPD-UHFFFAOYSA-N
MW209.29 g/mol
LogP3.77
Rot. Bonds3

About 4-oct-1-en-3-yn-2-ylbenzonitrile

4-oct-1-en-3-yn-2-ylbenzonitrile (PubChem CID 171726824) has the molecular formula C15H15N and a molecular weight of 209.29 g/mol. Its IUPAC name is 4-oct-1-en-3-yn-2-ylbenzonitrile.

Molecular Properties

Compound Name4-oct-1-en-3-yn-2-ylbenzonitrile
PubChem CID171726824
Molecular FormulaC15H15N
Molecular Weight209.29 g/mol
Exact Mass209.12
IUPAC Name4-oct-1-en-3-yn-2-ylbenzonitrile
SMILESC=C(C#CCCCC)c1ccc(C#N)cc1
InChIInChI=1S/C15H15N/c1-3-4-5-6-7-13(2)15-10-8-14(12-16)9-11-15/h8-11H,2-5H2,1H3
InChIKeyWADNXGBQIQJWPD-UHFFFAOYSA-N
XLogP3.77
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

oct-1-en-3-yn-2-ylbenzene
CID 86242377
1-butoxy-4-[3-(4-butoxyphenyl)but-3-en-1-ynyl]benzene
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4-[(2R)-2-hydroxy-3,3-dimethylnon-4-yn-2-yl]benzonitrile
CID 134960639
4-[4-(4-oct-3-ynoxyphenyl)phenyl]benzonitrile
CID 101464591
4-[5-(4-cyanophenyl)hexa-1,5-dien-2-yl]benzonitrile
CID 122403774
octadecyl 2-(4-cyanophenyl)prop-2-enoate
CID 137370257
4-[2-[butyl(methyl)amino]acetyl]benzonitrile
CID 43227818
4-[(E)-dec-5-en-5-yl]benzonitrile
CID 102307361
4-(2-hexoxyacetyl)benzonitrile
CID 43800645
ethane;4-methylbenzonitrile;4-methylideneoctane
CID 142349797
pentyl 4-cyanobenzoate
CID 531615
3-hex-1-ynylbenzonitrile
CID 86099197

Frequently Asked Questions

What is the IUPAC name of 4-oct-1-en-3-yn-2-ylbenzonitrile?
The IUPAC name of 4-oct-1-en-3-yn-2-ylbenzonitrile (CID 171726824) is 4-oct-1-en-3-yn-2-ylbenzonitrile.
What is the SMILES notation for 4-oct-1-en-3-yn-2-ylbenzonitrile?
The canonical SMILES for 4-oct-1-en-3-yn-2-ylbenzonitrile is C=C(C#CCCCC)c1ccc(C#N)cc1.
What is the InChIKey of 4-oct-1-en-3-yn-2-ylbenzonitrile?
The InChIKey is WADNXGBQIQJWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N/c1-3-4-5-6-7-13(2)15-10-8-14(12-16)9-11-15/h8-11H,2-5H2,1H3.
What are the key properties of 4-oct-1-en-3-yn-2-ylbenzonitrile?
4-oct-1-en-3-yn-2-ylbenzonitrile has a molecular weight of 209.29 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oct-1-en-3-yn-2-ylbenzonitrile is sourced from PubChem (CID 171726824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).