2-(chloromethyl)but-2-enoyl chloride

C5H6Cl2O — CID 155659804

IUPAC2-(chloromethyl)but-2-enoyl chloride
SMILESCC=C(CCl)C(=O)Cl
InChIInChI=1S/C5H6Cl2O/c1-2-4(3-6)5(7)8/h2H,3H2,1H3
InChIKeyLFJKPTNAQPGXKV-UHFFFAOYSA-N
MW153.01 g/mol
LogP1.94
Rot. Bonds2

About 2-(chloromethyl)but-2-enoyl chloride

2-(chloromethyl)but-2-enoyl chloride (PubChem CID 155659804) has the molecular formula C5H6Cl2O and a molecular weight of 153.01 g/mol. Its IUPAC name is 2-(chloromethyl)but-2-enoyl chloride.

Molecular Properties

Compound Name2-(chloromethyl)but-2-enoyl chloride
PubChem CID155659804
Molecular FormulaC5H6Cl2O
Molecular Weight153.01 g/mol
Exact Mass151.98
IUPAC Name2-(chloromethyl)but-2-enoyl chloride
SMILESCC=C(CCl)C(=O)Cl
InChIInChI=1S/C5H6Cl2O/c1-2-4(3-6)5(7)8/h2H,3H2,1H3
InChIKeyLFJKPTNAQPGXKV-UHFFFAOYSA-N
XLogP1.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.01
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)but-2-enoyl chloride?
The IUPAC name of 2-(chloromethyl)but-2-enoyl chloride (CID 155659804) is 2-(chloromethyl)but-2-enoyl chloride.
What is the SMILES notation for 2-(chloromethyl)but-2-enoyl chloride?
The canonical SMILES for 2-(chloromethyl)but-2-enoyl chloride is CC=C(CCl)C(=O)Cl.
What is the InChIKey of 2-(chloromethyl)but-2-enoyl chloride?
The InChIKey is LFJKPTNAQPGXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Cl2O/c1-2-4(3-6)5(7)8/h2H,3H2,1H3.
What are the key properties of 2-(chloromethyl)but-2-enoyl chloride?
2-(chloromethyl)but-2-enoyl chloride has a molecular weight of 153.01 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)but-2-enoyl chloride is sourced from PubChem (CID 155659804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).