1,4-dichlorobut-2-ene

C4H6Cl2 — CID 15122

IUPAC1,4-dichlorobut-2-ene
SMILESClCC=CCCl
InChIInChI=1S/C4H6Cl2/c5-3-1-2-4-6/h1-2H,3-4H2
InChIKeyFQDIANVAWVHZIR-UHFFFAOYSA-N
MW125.00 g/mol
LogP2.02
Rot. Bonds2

About 1,4-dichlorobut-2-ene

1,4-dichlorobut-2-ene (PubChem CID 15122) has the molecular formula C4H6Cl2 and a molecular weight of 125.00 g/mol. Its IUPAC name is 1,4-dichlorobut-2-ene.

Molecular Properties

Compound Name1,4-dichlorobut-2-ene
PubChem CID15122
Molecular FormulaC4H6Cl2
Molecular Weight125.00 g/mol
Exact Mass123.98
IUPAC Name1,4-dichlorobut-2-ene
SMILESClCC=CCCl
InChIInChI=1S/C4H6Cl2/c5-3-1-2-4-6/h1-2H,3-4H2
InChIKeyFQDIANVAWVHZIR-UHFFFAOYSA-N
XLogP2.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.00
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dichlorobut-2-ene?
The IUPAC name of 1,4-dichlorobut-2-ene (CID 15122) is 1,4-dichlorobut-2-ene.
What is the SMILES notation for 1,4-dichlorobut-2-ene?
The canonical SMILES for 1,4-dichlorobut-2-ene is ClCC=CCCl.
What is the InChIKey of 1,4-dichlorobut-2-ene?
The InChIKey is FQDIANVAWVHZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6Cl2/c5-3-1-2-4-6/h1-2H,3-4H2.
What are the key properties of 1,4-dichlorobut-2-ene?
1,4-dichlorobut-2-ene has a molecular weight of 125.00 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichlorobut-2-ene is sourced from PubChem (CID 15122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).