methyl (2E)-2-(2,3-dichloro-4-oxocyclopent-2-en-1-ylidene)acetate

C8H6Cl2O3 — CID 102288783

IUPACmethyl (2E)-2-(2,3-dichloro-4-oxocyclopent-2-en-1-ylidene)acetate
SMILESCOC(=O)/C=C1\CC(=O)C(Cl)=C1Cl
InChIInChI=1S/C8H6Cl2O3/c1-13-6(12)3-4-2-5(11)8(10)7(4)9/h3H,2H2,1H3/b4-3+
InChIKeyJATWSEPFLCUZJH-ONEGZZNKSA-N
MW221.04 g/mol
LogP1.75
Rot. Bonds1

About methyl (2E)-2-(2,3-dichloro-4-oxocyclopent-2-en-1-ylidene)acetate

methyl (2E)-2-(2,3-dichloro-4-oxocyclopent-2-en-1-ylidene)acetate (PubChem CID 102288783) has the molecular formula C8H6Cl2O3 and a molecular weight of 221.04 g/mol. Its IUPAC name is methyl (2E)-2-(2,3-dichloro-4-oxocyclopent-2-en-1-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-(2,3-dichloro-4-oxocyclopent-2-en-1-ylidene)acetate
PubChem CID102288783
Molecular FormulaC8H6Cl2O3
Molecular Weight221.04 g/mol
Exact Mass219.97
IUPAC Namemethyl (2E)-2-(2,3-dichloro-4-oxocyclopent-2-en-1-ylidene)acetate
SMILESCOC(=O)/C=C1\CC(=O)C(Cl)=C1Cl
InChIInChI=1S/C8H6Cl2O3/c1-13-6(12)3-4-2-5(11)8(10)7(4)9/h3H,2H2,1H3/b4-3+
InChIKeyJATWSEPFLCUZJH-ONEGZZNKSA-N
XLogP1.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.04
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-(2,3-dichloro-4-oxocyclopent-2-en-1-ylidene)acetate
CID 102288780
Methyl 4-chlorocyclopenta-1,3-diene-1-carboxylate
CID 59737380
methyl (2E)-2-(3-chloro-2-methoxy-4-oxocyclopent-2-en-1-ylidene)acetate
CID 102288792
Methyl 5-chloro-4-oxocyclohexa-1,5-diene-1-carboxylate
CID 157553704
Methyl 3-(2-chloroacetyl)cyclopenta-1,3-diene-1-carboxylate
CID 158130105

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(2,3-dichloro-4-oxocyclopent-2-en-1-ylidene)acetate?
The IUPAC name of methyl (2E)-2-(2,3-dichloro-4-oxocyclopent-2-en-1-ylidene)acetate (CID 102288783) is methyl (2E)-2-(2,3-dichloro-4-oxocyclopent-2-en-1-ylidene)acetate.
What is the SMILES notation for methyl (2E)-2-(2,3-dichloro-4-oxocyclopent-2-en-1-ylidene)acetate?
The canonical SMILES for methyl (2E)-2-(2,3-dichloro-4-oxocyclopent-2-en-1-ylidene)acetate is COC(=O)/C=C1\CC(=O)C(Cl)=C1Cl.
What is the InChIKey of methyl (2E)-2-(2,3-dichloro-4-oxocyclopent-2-en-1-ylidene)acetate?
The InChIKey is JATWSEPFLCUZJH-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H6Cl2O3/c1-13-6(12)3-4-2-5(11)8(10)7(4)9/h3H,2H2,1H3/b4-3+.
What are the key properties of methyl (2E)-2-(2,3-dichloro-4-oxocyclopent-2-en-1-ylidene)acetate?
methyl (2E)-2-(2,3-dichloro-4-oxocyclopent-2-en-1-ylidene)acetate has a molecular weight of 221.04 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(2,3-dichloro-4-oxocyclopent-2-en-1-ylidene)acetate is sourced from PubChem (CID 102288783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).