1-chloroprop-2-enyl 2-chloro-2-oxoacetate

C5H4Cl2O3 — CID 88690212

IUPAC1-chloroprop-2-enyl 2-chloro-2-oxoacetate
SMILESC=CC(Cl)OC(=O)C(=O)Cl
InChIInChI=1S/C5H4Cl2O3/c1-2-3(6)10-5(9)4(7)8/h2-3H,1H2
InChIKeyDRZBITZNWVSSFW-UHFFFAOYSA-N
MW182.99 g/mol
LogP1.05
Rot. Bonds3

About 1-chloroprop-2-enyl 2-chloro-2-oxoacetate

1-chloroprop-2-enyl 2-chloro-2-oxoacetate (PubChem CID 88690212) has the molecular formula C5H4Cl2O3 and a molecular weight of 182.99 g/mol. Its IUPAC name is 1-chloroprop-2-enyl 2-chloro-2-oxoacetate.

Molecular Properties

Compound Name1-chloroprop-2-enyl 2-chloro-2-oxoacetate
PubChem CID88690212
Molecular FormulaC5H4Cl2O3
Molecular Weight182.99 g/mol
Exact Mass181.95
IUPAC Name1-chloroprop-2-enyl 2-chloro-2-oxoacetate
SMILESC=CC(Cl)OC(=O)C(=O)Cl
InChIInChI=1S/C5H4Cl2O3/c1-2-3(6)10-5(9)4(7)8/h2-3H,1H2
InChIKeyDRZBITZNWVSSFW-UHFFFAOYSA-N
XLogP1.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.99
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloroprop-2-enyl [(1S)-1-fluoroprop-2-enyl]sulfanylformate
CID 89415544
bis(1-fluoroprop-2-enyl) oxalate
CID 174444690
[(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-2-enoate
CID 57332053
3-chloropenta-1,4-diene;silane
CID 174807619
prop-2-enoyl chloride
CID 23168843
penta-1,4-dien-3-yl carbamate
CID 55284689
1-hydroxyprop-2-enyl hydrogen carbonate
CID 87136419
5-methylhex-1-en-3-yl 2,2-dichloroacetate
CID 102323553
2-(1-chloroprop-2-enylamino)acetic acid
CID 87728254
propan-2-yl carbonochloridate
CID 7917
azane;1-chloroprop-2-en-1-ol
CID 118499684
[(2R)-but-3-en-2-yl] acetate
CID 11378468

Frequently Asked Questions

What is the IUPAC name of 1-chloroprop-2-enyl 2-chloro-2-oxoacetate?
The IUPAC name of 1-chloroprop-2-enyl 2-chloro-2-oxoacetate (CID 88690212) is 1-chloroprop-2-enyl 2-chloro-2-oxoacetate.
What is the SMILES notation for 1-chloroprop-2-enyl 2-chloro-2-oxoacetate?
The canonical SMILES for 1-chloroprop-2-enyl 2-chloro-2-oxoacetate is C=CC(Cl)OC(=O)C(=O)Cl.
What is the InChIKey of 1-chloroprop-2-enyl 2-chloro-2-oxoacetate?
The InChIKey is DRZBITZNWVSSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Cl2O3/c1-2-3(6)10-5(9)4(7)8/h2-3H,1H2.
What are the key properties of 1-chloroprop-2-enyl 2-chloro-2-oxoacetate?
1-chloroprop-2-enyl 2-chloro-2-oxoacetate has a molecular weight of 182.99 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroprop-2-enyl 2-chloro-2-oxoacetate is sourced from PubChem (CID 88690212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).