1-chlorohexa-1,3,5-triyne

C6HCl — CID 20590634

IUPAC1-chlorohexa-1,3,5-triyne
SMILESC#CC#CC#CCl
InChIInChI=1S/C6HCl/c1-2-3-4-5-6-7/h1H
InChIKeyWNUYYMURQQPACU-UHFFFAOYSA-N
MW108.53 g/mol
LogP0.82
Rot. Bonds

About 1-chlorohexa-1,3,5-triyne

1-chlorohexa-1,3,5-triyne (PubChem CID 20590634) has the molecular formula C6HCl and a molecular weight of 108.53 g/mol. Its IUPAC name is 1-chlorohexa-1,3,5-triyne.

Molecular Properties

Compound Name1-chlorohexa-1,3,5-triyne
PubChem CID20590634
Molecular FormulaC6HCl
Molecular Weight108.53 g/mol
Exact Mass107.98
IUPAC Name1-chlorohexa-1,3,5-triyne
SMILESC#CC#CC#CCl
InChIInChI=1S/C6HCl/c1-2-3-4-5-6-7/h1H
InChIKeyWNUYYMURQQPACU-UHFFFAOYSA-N
XLogP0.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.53
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chlorohexa-1,3,5-triyne?
The IUPAC name of 1-chlorohexa-1,3,5-triyne (CID 20590634) is 1-chlorohexa-1,3,5-triyne.
What is the SMILES notation for 1-chlorohexa-1,3,5-triyne?
The canonical SMILES for 1-chlorohexa-1,3,5-triyne is C#CC#CC#CCl.
What is the InChIKey of 1-chlorohexa-1,3,5-triyne?
The InChIKey is WNUYYMURQQPACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HCl/c1-2-3-4-5-6-7/h1H.
What are the key properties of 1-chlorohexa-1,3,5-triyne?
1-chlorohexa-1,3,5-triyne has a molecular weight of 108.53 g/mol, XLogP of 0.82, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorohexa-1,3,5-triyne is sourced from PubChem (CID 20590634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).