4-chloro-3-methylbuta-1,2-diene

C5H7Cl — CID 12615574

IUPAC4-chloro-3-methylbuta-1,2-diene
SMILESC=C=C(C)CCl
InChIInChI=1S/C5H7Cl/c1-3-5(2)4-6/h1,4H2,2H3
InChIKeyBGDIIQHCPUSXMC-UHFFFAOYSA-N
MW102.56 g/mol
LogP1.96
Rot. Bonds1

About 4-chloro-3-methylbuta-1,2-diene

4-chloro-3-methylbuta-1,2-diene (PubChem CID 12615574) has the molecular formula C5H7Cl and a molecular weight of 102.56 g/mol. Its IUPAC name is 4-chloro-3-methylbuta-1,2-diene.

Molecular Properties

Compound Name4-chloro-3-methylbuta-1,2-diene
PubChem CID12615574
Molecular FormulaC5H7Cl
Molecular Weight102.56 g/mol
Exact Mass102.02
IUPAC Name4-chloro-3-methylbuta-1,2-diene
SMILESC=C=C(C)CCl
InChIInChI=1S/C5H7Cl/c1-3-5(2)4-6/h1,4H2,2H3
InChIKeyBGDIIQHCPUSXMC-UHFFFAOYSA-N
XLogP1.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.56
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methylbuta-1,2-diene?
The IUPAC name of 4-chloro-3-methylbuta-1,2-diene (CID 12615574) is 4-chloro-3-methylbuta-1,2-diene.
What is the SMILES notation for 4-chloro-3-methylbuta-1,2-diene?
The canonical SMILES for 4-chloro-3-methylbuta-1,2-diene is C=C=C(C)CCl.
What is the InChIKey of 4-chloro-3-methylbuta-1,2-diene?
The InChIKey is BGDIIQHCPUSXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Cl/c1-3-5(2)4-6/h1,4H2,2H3.
What are the key properties of 4-chloro-3-methylbuta-1,2-diene?
4-chloro-3-methylbuta-1,2-diene has a molecular weight of 102.56 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methylbuta-1,2-diene is sourced from PubChem (CID 12615574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).