methyl (2E)-2-(3-chloro-2-methoxy-4-oxocyclopent-2-en-1-ylidene)acetate

C9H9ClO4 — CID 102288792

IUPACmethyl (2E)-2-(3-chloro-2-methoxy-4-oxocyclopent-2-en-1-ylidene)acetate
SMILESCOC(=O)/C=C1\CC(=O)C(Cl)=C1OC
InChIInChI=1S/C9H9ClO4/c1-13-7(12)4-5-3-6(11)8(10)9(5)14-2/h4H,3H2,1-2H3/b5-4+
InChIKeyHRRZSZXXTJHVAB-SNAWJCMRSA-N
MW216.62 g/mol
LogP1.16
Rot. Bonds2

About methyl (2E)-2-(3-chloro-2-methoxy-4-oxocyclopent-2-en-1-ylidene)acetate

methyl (2E)-2-(3-chloro-2-methoxy-4-oxocyclopent-2-en-1-ylidene)acetate (PubChem CID 102288792) has the molecular formula C9H9ClO4 and a molecular weight of 216.62 g/mol. Its IUPAC name is methyl (2E)-2-(3-chloro-2-methoxy-4-oxocyclopent-2-en-1-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-(3-chloro-2-methoxy-4-oxocyclopent-2-en-1-ylidene)acetate
PubChem CID102288792
Molecular FormulaC9H9ClO4
Molecular Weight216.62 g/mol
Exact Mass216.02
IUPAC Namemethyl (2E)-2-(3-chloro-2-methoxy-4-oxocyclopent-2-en-1-ylidene)acetate
SMILESCOC(=O)/C=C1\CC(=O)C(Cl)=C1OC
InChIInChI=1S/C9H9ClO4/c1-13-7(12)4-5-3-6(11)8(10)9(5)14-2/h4H,3H2,1-2H3/b5-4+
InChIKeyHRRZSZXXTJHVAB-SNAWJCMRSA-N
XLogP1.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.62
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
ethyl (2E)-2-(2,3-dichloro-4-oxocyclopent-2-en-1-ylidene)acetate
CID 102288780
ethyl 4-chloro-2-methyl-5-oxo-6H-1-benzofuran-3-carboxylate
CID 21510171
methyl (2E)-2-(2-methoxy-4-oxocyclopent-2-en-1-ylidene)acetate
CID 10856114
(2E)-2-(2-methoxy-4-oxocyclopent-2-en-1-ylidene)acetic acid
CID 15366923
Methyl 3-(2-chloroacetyl)cyclopenta-1,3-diene-1-carboxylate
CID 158130105

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(3-chloro-2-methoxy-4-oxocyclopent-2-en-1-ylidene)acetate?
The IUPAC name of methyl (2E)-2-(3-chloro-2-methoxy-4-oxocyclopent-2-en-1-ylidene)acetate (CID 102288792) is methyl (2E)-2-(3-chloro-2-methoxy-4-oxocyclopent-2-en-1-ylidene)acetate.
What is the SMILES notation for methyl (2E)-2-(3-chloro-2-methoxy-4-oxocyclopent-2-en-1-ylidene)acetate?
The canonical SMILES for methyl (2E)-2-(3-chloro-2-methoxy-4-oxocyclopent-2-en-1-ylidene)acetate is COC(=O)/C=C1\CC(=O)C(Cl)=C1OC.
What is the InChIKey of methyl (2E)-2-(3-chloro-2-methoxy-4-oxocyclopent-2-en-1-ylidene)acetate?
The InChIKey is HRRZSZXXTJHVAB-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H9ClO4/c1-13-7(12)4-5-3-6(11)8(10)9(5)14-2/h4H,3H2,1-2H3/b5-4+.
What are the key properties of methyl (2E)-2-(3-chloro-2-methoxy-4-oxocyclopent-2-en-1-ylidene)acetate?
methyl (2E)-2-(3-chloro-2-methoxy-4-oxocyclopent-2-en-1-ylidene)acetate has a molecular weight of 216.62 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(3-chloro-2-methoxy-4-oxocyclopent-2-en-1-ylidene)acetate is sourced from PubChem (CID 102288792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).