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

C5H7Cl — CID 12615563

IUPAC1-chloro-3-methylbuta-1,2-diene
SMILESCC(C)=C=CCl
InChIInChI=1S/C5H7Cl/c1-5(2)3-4-6/h4H,1-2H3
InChIKeyOCMMZOAPLARUFV-UHFFFAOYSA-N
MW102.56 g/mol
LogP2.30
Rot. Bonds

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

1-chloro-3-methylbuta-1,2-diene (PubChem CID 12615563) has the molecular formula C5H7Cl and a molecular weight of 102.56 g/mol. Its IUPAC name is 1-chloro-3-methylbuta-1,2-diene.

Molecular Properties

Compound Name1-chloro-3-methylbuta-1,2-diene
PubChem CID12615563
Molecular FormulaC5H7Cl
Molecular Weight102.56 g/mol
Exact Mass102.02
IUPAC Name1-chloro-3-methylbuta-1,2-diene
SMILESCC(C)=C=CCl
InChIInChI=1S/C5H7Cl/c1-5(2)3-4-6/h4H,1-2H3
InChIKeyOCMMZOAPLARUFV-UHFFFAOYSA-N
XLogP2.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.56
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methylbuta-1,2-diene?
The IUPAC name of 1-chloro-3-methylbuta-1,2-diene (CID 12615563) is 1-chloro-3-methylbuta-1,2-diene.
What is the SMILES notation for 1-chloro-3-methylbuta-1,2-diene?
The canonical SMILES for 1-chloro-3-methylbuta-1,2-diene is CC(C)=C=CCl.
What is the InChIKey of 1-chloro-3-methylbuta-1,2-diene?
The InChIKey is OCMMZOAPLARUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Cl/c1-5(2)3-4-6/h4H,1-2H3.
What are the key properties of 1-chloro-3-methylbuta-1,2-diene?
1-chloro-3-methylbuta-1,2-diene has a molecular weight of 102.56 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methylbuta-1,2-diene is sourced from PubChem (CID 12615563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).