3-hex-1-ynylbenzonitrile

C13H13N — CID 86099197

IUPAC3-hex-1-ynylbenzonitrile
SMILESCCCCC#Cc1cccc(C#N)c1
InChIInChI=1S/C13H13N/c1-2-3-4-5-7-12-8-6-9-13(10-12)11-14/h6,8-10H,2-4H2,1H3
InChIKeyYYTDVXFBCXNTOH-UHFFFAOYSA-N
MW183.25 g/mol
LogP3.10
Rot. Bonds2

About 3-hex-1-ynylbenzonitrile

3-hex-1-ynylbenzonitrile (PubChem CID 86099197) has the molecular formula C13H13N and a molecular weight of 183.25 g/mol. Its IUPAC name is 3-hex-1-ynylbenzonitrile.

Molecular Properties

Compound Name3-hex-1-ynylbenzonitrile
PubChem CID86099197
Molecular FormulaC13H13N
Molecular Weight183.25 g/mol
Exact Mass183.10
IUPAC Name3-hex-1-ynylbenzonitrile
SMILESCCCCC#Cc1cccc(C#N)c1
InChIInChI=1S/C13H13N/c1-2-3-4-5-7-12-8-6-9-13(10-12)11-14/h6,8-10H,2-4H2,1H3
InChIKeyYYTDVXFBCXNTOH-UHFFFAOYSA-N
XLogP3.10
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 53.10
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

1-bromo-3-hex-1-ynylbenzene
CID 101374896
3-[2-(3-cyanophenyl)ethynyl]benzonitrile
CID 12022275
3-(3-sulfanylprop-1-ynyl)benzonitrile
CID 169486248
1-bromo-3-non-1-ynylbenzene
CID 155367802
2-hex-1-ynylnaphthalene
CID 15311977
1-butyl-3-pent-1-ynylbenzene
CID 145057791
4-hex-1-ynylaniline
CID 11845914
tridec-1-ynylbenzene
CID 19991064
ethane;non-1-ynylbenzene
CID 143616673
4-amino-3-dec-1-ynylbenzonitrile
CID 66988799
2,7-bis(hex-1-ynyl)-9H-carbazole
CID 165358279
4-hept-1-ynyl-1,2-dimethylbenzene
CID 146003285

Frequently Asked Questions

What is the IUPAC name of 3-hex-1-ynylbenzonitrile?
The IUPAC name of 3-hex-1-ynylbenzonitrile (CID 86099197) is 3-hex-1-ynylbenzonitrile.
What is the SMILES notation for 3-hex-1-ynylbenzonitrile?
The canonical SMILES for 3-hex-1-ynylbenzonitrile is CCCCC#Cc1cccc(C#N)c1.
What is the InChIKey of 3-hex-1-ynylbenzonitrile?
The InChIKey is YYTDVXFBCXNTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N/c1-2-3-4-5-7-12-8-6-9-13(10-12)11-14/h6,8-10H,2-4H2,1H3.
What are the key properties of 3-hex-1-ynylbenzonitrile?
3-hex-1-ynylbenzonitrile has a molecular weight of 183.25 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hex-1-ynylbenzonitrile is sourced from PubChem (CID 86099197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).