1-chlorobuta-1,3-diene

C4H5Cl — CID 12311

IUPAC1-chlorobuta-1,3-diene
SMILESC=CC=CCl
InChIInChI=1S/C4H5Cl/c1-2-3-4-5/h2-4H,1H2
InChIKeyPCPYTNCQOSFKGG-UHFFFAOYSA-N
MW88.54 g/mol
LogP1.92
Rot. Bonds1

About 1-chlorobuta-1,3-diene

1-chlorobuta-1,3-diene (PubChem CID 12311) has the molecular formula C4H5Cl and a molecular weight of 88.54 g/mol. Its IUPAC name is 1-chlorobuta-1,3-diene.

Molecular Properties

Compound Name1-chlorobuta-1,3-diene
PubChem CID12311
Molecular FormulaC4H5Cl
Molecular Weight88.54 g/mol
Exact Mass88.01
IUPAC Name1-chlorobuta-1,3-diene
SMILESC=CC=CCl
InChIInChI=1S/C4H5Cl/c1-2-3-4-5/h2-4H,1H2
InChIKeyPCPYTNCQOSFKGG-UHFFFAOYSA-N
XLogP1.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50088.54
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chlorobuta-1,3-diene?
The IUPAC name of 1-chlorobuta-1,3-diene (CID 12311) is 1-chlorobuta-1,3-diene.
What is the SMILES notation for 1-chlorobuta-1,3-diene?
The canonical SMILES for 1-chlorobuta-1,3-diene is C=CC=CCl.
What is the InChIKey of 1-chlorobuta-1,3-diene?
The InChIKey is PCPYTNCQOSFKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Cl/c1-2-3-4-5/h2-4H,1H2.
What are the key properties of 1-chlorobuta-1,3-diene?
1-chlorobuta-1,3-diene has a molecular weight of 88.54 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorobuta-1,3-diene is sourced from PubChem (CID 12311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).