1-chloro-2-(chloromethyl)but-2-ene

C5H8Cl2 — CID 55298594

IUPAC1-chloro-2-(chloromethyl)but-2-ene
SMILESCC=C(CCl)CCl
InChIInChI=1S/C5H8Cl2/c1-2-5(3-6)4-7/h2H,3-4H2,1H3
InChIKeyFPPJOSGQEPSXMN-UHFFFAOYSA-N
MW139.03 g/mol
LogP2.41
Rot. Bonds2

About 1-chloro-2-(chloromethyl)but-2-ene

1-chloro-2-(chloromethyl)but-2-ene (PubChem CID 55298594) has the molecular formula C5H8Cl2 and a molecular weight of 139.03 g/mol. Its IUPAC name is 1-chloro-2-(chloromethyl)but-2-ene.

Molecular Properties

Compound Name1-chloro-2-(chloromethyl)but-2-ene
PubChem CID55298594
Molecular FormulaC5H8Cl2
Molecular Weight139.03 g/mol
Exact Mass138.00
IUPAC Name1-chloro-2-(chloromethyl)but-2-ene
SMILESCC=C(CCl)CCl
InChIInChI=1S/C5H8Cl2/c1-2-5(3-6)4-7/h2H,3-4H2,1H3
InChIKeyFPPJOSGQEPSXMN-UHFFFAOYSA-N
XLogP2.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.03
LogP ≤ 52.41
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-chloro-2-(chloromethyl)but-2-ene?
The IUPAC name of 1-chloro-2-(chloromethyl)but-2-ene (CID 55298594) is 1-chloro-2-(chloromethyl)but-2-ene.
What is the SMILES notation for 1-chloro-2-(chloromethyl)but-2-ene?
The canonical SMILES for 1-chloro-2-(chloromethyl)but-2-ene is CC=C(CCl)CCl.
What is the InChIKey of 1-chloro-2-(chloromethyl)but-2-ene?
The InChIKey is FPPJOSGQEPSXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Cl2/c1-2-5(3-6)4-7/h2H,3-4H2,1H3.
What are the key properties of 1-chloro-2-(chloromethyl)but-2-ene?
1-chloro-2-(chloromethyl)but-2-ene has a molecular weight of 139.03 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(chloromethyl)but-2-ene is sourced from PubChem (CID 55298594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).