4-hex-1-ynylbenzonitrile

C13H13N — CID 2779360

IUPAC4-hex-1-ynylbenzonitrile
SMILESCCCCC#Cc1ccc(C#N)cc1
InChIInChI=1S/C13H13N/c1-2-3-4-5-6-12-7-9-13(11-14)10-8-12/h7-10H,2-4H2,1H3
InChIKeyBUHLQBAAYDTBOA-UHFFFAOYSA-N
MW183.25 g/mol
LogP3.10
Rot. Bonds2

About 4-hex-1-ynylbenzonitrile

4-hex-1-ynylbenzonitrile (PubChem CID 2779360) has the molecular formula C13H13N and a molecular weight of 183.25 g/mol. Its IUPAC name is 4-hex-1-ynylbenzonitrile.

Molecular Properties

Compound Name4-hex-1-ynylbenzonitrile
PubChem CID2779360
Molecular FormulaC13H13N
Molecular Weight183.25 g/mol
Exact Mass183.10
IUPAC Name4-hex-1-ynylbenzonitrile
SMILESCCCCC#Cc1ccc(C#N)cc1
InChIInChI=1S/C13H13N/c1-2-3-4-5-6-12-7-9-13(11-14)10-8-12/h7-10H,2-4H2,1H3
InChIKeyBUHLQBAAYDTBOA-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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Frequently Asked Questions

What is the IUPAC name of 4-hex-1-ynylbenzonitrile?
The IUPAC name of 4-hex-1-ynylbenzonitrile (CID 2779360) is 4-hex-1-ynylbenzonitrile.
What is the SMILES notation for 4-hex-1-ynylbenzonitrile?
The canonical SMILES for 4-hex-1-ynylbenzonitrile is CCCCC#Cc1ccc(C#N)cc1.
What is the InChIKey of 4-hex-1-ynylbenzonitrile?
The InChIKey is BUHLQBAAYDTBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N/c1-2-3-4-5-6-12-7-9-13(11-14)10-8-12/h7-10H,2-4H2,1H3.
What are the key properties of 4-hex-1-ynylbenzonitrile?
4-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 4-hex-1-ynylbenzonitrile is sourced from PubChem (CID 2779360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).