4,5-dichloropent-1-yne

C5H6Cl2 — CID 55301698

IUPAC4,5-dichloropent-1-yne
SMILESC#CCC(Cl)CCl
InChIInChI=1S/C5H6Cl2/c1-2-3-5(7)4-6/h1,5H,3-4H2
InChIKeyOFRQEMOGWMYRMR-UHFFFAOYSA-N
MW137.01 g/mol
LogP1.86
Rot. Bonds2

About 4,5-dichloropent-1-yne

4,5-dichloropent-1-yne (PubChem CID 55301698) has the molecular formula C5H6Cl2 and a molecular weight of 137.01 g/mol. Its IUPAC name is 4,5-dichloropent-1-yne.

Molecular Properties

Compound Name4,5-dichloropent-1-yne
PubChem CID55301698
Molecular FormulaC5H6Cl2
Molecular Weight137.01 g/mol
Exact Mass135.98
IUPAC Name4,5-dichloropent-1-yne
SMILESC#CCC(Cl)CCl
InChIInChI=1S/C5H6Cl2/c1-2-3-5(7)4-6/h1,5H,3-4H2
InChIKeyOFRQEMOGWMYRMR-UHFFFAOYSA-N
XLogP1.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.01
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloropent-1-yne?
The IUPAC name of 4,5-dichloropent-1-yne (CID 55301698) is 4,5-dichloropent-1-yne.
What is the SMILES notation for 4,5-dichloropent-1-yne?
The canonical SMILES for 4,5-dichloropent-1-yne is C#CCC(Cl)CCl.
What is the InChIKey of 4,5-dichloropent-1-yne?
The InChIKey is OFRQEMOGWMYRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Cl2/c1-2-3-5(7)4-6/h1,5H,3-4H2.
What are the key properties of 4,5-dichloropent-1-yne?
4,5-dichloropent-1-yne has a molecular weight of 137.01 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloropent-1-yne is sourced from PubChem (CID 55301698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).