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

C9H8Cl2O3 — CID 102288780

IUPACethyl (2E)-2-(2,3-dichloro-4-oxocyclopent-2-en-1-ylidene)acetate
SMILESCCOC(=O)/C=C1\CC(=O)C(Cl)=C1Cl
InChIInChI=1S/C9H8Cl2O3/c1-2-14-7(13)4-5-3-6(12)9(11)8(5)10/h4H,2-3H2,1H3/b5-4+
InChIKeyLMHCDENSWGKKIF-SNAWJCMRSA-N
MW235.07 g/mol
LogP2.14
Rot. Bonds2

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

ethyl (2E)-2-(2,3-dichloro-4-oxocyclopent-2-en-1-ylidene)acetate (PubChem CID 102288780) has the molecular formula C9H8Cl2O3 and a molecular weight of 235.07 g/mol. Its IUPAC name is ethyl (2E)-2-(2,3-dichloro-4-oxocyclopent-2-en-1-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(2,3-dichloro-4-oxocyclopent-2-en-1-ylidene)acetate
PubChem CID102288780
Molecular FormulaC9H8Cl2O3
Molecular Weight235.07 g/mol
Exact Mass233.99
IUPAC Nameethyl (2E)-2-(2,3-dichloro-4-oxocyclopent-2-en-1-ylidene)acetate
SMILESCCOC(=O)/C=C1\CC(=O)C(Cl)=C1Cl
InChIInChI=1S/C9H8Cl2O3/c1-2-14-7(13)4-5-3-6(12)9(11)8(5)10/h4H,2-3H2,1H3/b5-4+
InChIKeyLMHCDENSWGKKIF-SNAWJCMRSA-N
XLogP2.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.07
LogP ≤ 52.14
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

Methyl (2e)-(2,3-dichloro-4-oxocyclopent-2-en-1-ylidene)acetate
CID 102288783
[(2E,4Z)-4-chloro-3,5-dimethyl-6-oxohepta-2,4-dienyl] acetate
CID 134993464
Ethyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate
CID 9877668
ethyl (E)-3-(5,5-dichloro-6-oxocyclohexen-1-yl)prop-2-enoate
CID 68084011
Propan-2-yl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate
CID 139918253
Ethyl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate
CID 139918317
[(2Z)-5-chloro-2-(4-oxocyclopent-2-en-1-ylidene)pentyl] acetate
CID 10824116
3,4-dichloro-2-(3-methylbut-2-enyl)-2H-furan-5-one
CID 101253439
methyl (2E)-2-(3-chloro-2-methoxy-4-oxocyclopent-2-en-1-ylidene)acetate
CID 102288792
Methyl 3-(2-chloroacetyl)cyclopenta-1,3-diene-1-carboxylate
CID 158130105
[(2E)-5-chloro-2-(4-oxocyclopent-2-en-1-ylidene)pentyl] acetate
CID 177611713

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(2,3-dichloro-4-oxocyclopent-2-en-1-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(2,3-dichloro-4-oxocyclopent-2-en-1-ylidene)acetate (CID 102288780) is ethyl (2E)-2-(2,3-dichloro-4-oxocyclopent-2-en-1-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(2,3-dichloro-4-oxocyclopent-2-en-1-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(2,3-dichloro-4-oxocyclopent-2-en-1-ylidene)acetate is CCOC(=O)/C=C1\CC(=O)C(Cl)=C1Cl.
What is the InChIKey of ethyl (2E)-2-(2,3-dichloro-4-oxocyclopent-2-en-1-ylidene)acetate?
The InChIKey is LMHCDENSWGKKIF-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H8Cl2O3/c1-2-14-7(13)4-5-3-6(12)9(11)8(5)10/h4H,2-3H2,1H3/b5-4+.
What are the key properties of ethyl (2E)-2-(2,3-dichloro-4-oxocyclopent-2-en-1-ylidene)acetate?
ethyl (2E)-2-(2,3-dichloro-4-oxocyclopent-2-en-1-ylidene)acetate has a molecular weight of 235.07 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(2,3-dichloro-4-oxocyclopent-2-en-1-ylidene)acetate is sourced from PubChem (CID 102288780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).