3,3-dichloro-2-methylprop-2-enoyl chloride

C4H3Cl3O — CID 174907265

IUPAC3,3-dichloro-2-methylprop-2-enoyl chloride
SMILESCC(C(=O)Cl)=C(Cl)Cl
InChIInChI=1S/C4H3Cl3O/c1-2(3(5)6)4(7)8/h1H3
InChIKeyGZYXGVDSJMWSLK-UHFFFAOYSA-N
MW173.43 g/mol
LogP2.46
Rot. Bonds1

About 3,3-dichloro-2-methylprop-2-enoyl chloride

3,3-dichloro-2-methylprop-2-enoyl chloride (PubChem CID 174907265) has the molecular formula C4H3Cl3O and a molecular weight of 173.43 g/mol. Its IUPAC name is 3,3-dichloro-2-methylprop-2-enoyl chloride.

Molecular Properties

Compound Name3,3-dichloro-2-methylprop-2-enoyl chloride
PubChem CID174907265
Molecular FormulaC4H3Cl3O
Molecular Weight173.43 g/mol
Exact Mass171.92
IUPAC Name3,3-dichloro-2-methylprop-2-enoyl chloride
SMILESCC(C(=O)Cl)=C(Cl)Cl
InChIInChI=1S/C4H3Cl3O/c1-2(3(5)6)4(7)8/h1H3
InChIKeyGZYXGVDSJMWSLK-UHFFFAOYSA-N
XLogP2.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.43
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethylbut-2-enedioyl dichloride
CID 123868279
3,3-dichloro-2-methylprop-2-enoate
CID 21311713
carbonyl dichloride;propan-2-one
CID 161102507
acetyl chloride;methane
CID 161264261
acetic acid;2-chloro-2-oxoacetic acid
CID 162320827
argon;oxalyl dichloride
CID 87589322
acetyl chloride;bis(trichloroalumane)
CID 11121501
4,4-dichloro-3-(trichloromethyl)but-3-en-2-one
CID 119096900
acetyl chloride;1,2-dichloroethane
CID 159411616
carbonochloridic acid;methanol
CID 159093381
bis(carbonochloridic acid);ethane
CID 175169391
barium(2+);ethanethioate
CID 10469325

Frequently Asked Questions

What is the IUPAC name of 3,3-dichloro-2-methylprop-2-enoyl chloride?
The IUPAC name of 3,3-dichloro-2-methylprop-2-enoyl chloride (CID 174907265) is 3,3-dichloro-2-methylprop-2-enoyl chloride.
What is the SMILES notation for 3,3-dichloro-2-methylprop-2-enoyl chloride?
The canonical SMILES for 3,3-dichloro-2-methylprop-2-enoyl chloride is CC(C(=O)Cl)=C(Cl)Cl.
What is the InChIKey of 3,3-dichloro-2-methylprop-2-enoyl chloride?
The InChIKey is GZYXGVDSJMWSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3Cl3O/c1-2(3(5)6)4(7)8/h1H3.
What are the key properties of 3,3-dichloro-2-methylprop-2-enoyl chloride?
3,3-dichloro-2-methylprop-2-enoyl chloride has a molecular weight of 173.43 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-2-methylprop-2-enoyl chloride is sourced from PubChem (CID 174907265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).