methyl 3-(2-chloroacetyl)cyclopenta-1,3-diene-1-carboxylate

C9H9ClO3 — CID 158130105

IUPACmethyl 3-(2-chloroacetyl)cyclopenta-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC(C(=O)CCl)=CC1
InChIInChI=1S/C9H9ClO3/c1-13-9(12)7-3-2-6(4-7)8(11)5-10/h2,4H,3,5H2,1H3
InChIKeyWOCIJYPBYCSYCA-UHFFFAOYSA-N
MW200.62 g/mol
LogP1.22
Rot. Bonds3

About methyl 3-(2-chloroacetyl)cyclopenta-1,3-diene-1-carboxylate

methyl 3-(2-chloroacetyl)cyclopenta-1,3-diene-1-carboxylate (PubChem CID 158130105) has the molecular formula C9H9ClO3 and a molecular weight of 200.62 g/mol. Its IUPAC name is methyl 3-(2-chloroacetyl)cyclopenta-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-chloroacetyl)cyclopenta-1,3-diene-1-carboxylate
PubChem CID158130105
Molecular FormulaC9H9ClO3
Molecular Weight200.62 g/mol
Exact Mass200.02
IUPAC Namemethyl 3-(2-chloroacetyl)cyclopenta-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC(C(=O)CCl)=CC1
InChIInChI=1S/C9H9ClO3/c1-13-9(12)7-3-2-6(4-7)8(11)5-10/h2,4H,3,5H2,1H3
InChIKeyWOCIJYPBYCSYCA-UHFFFAOYSA-N
XLogP1.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.62
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl (2e)-(2,3-dichloro-4-oxocyclopent-2-en-1-ylidene)acetate
CID 102288783
methyl (2E)-5-chloro-2-ethylidenepentanoate
CID 135018725
ethyl (2E)-2-(2,3-dichloro-4-oxocyclopent-2-en-1-ylidene)acetate
CID 102288780
Cefcapene Impurity 50
CID 18413285
Methyl 2-propylidene-4-chloroacetoacetate
CID 53697886
Methyl 4-chlorocyclopenta-1,3-diene-1-carboxylate
CID 59737380
methyl (2E,4Z)-2-(3-chloroprop-1-en-2-yl)hexa-2,4-dienoate
CID 89609115
(3E,5Z)-1-chloro-3-(1-methoxyethenyl)hepta-3,5-dien-2-one
CID 153399855
methyl (E)-2-(3-chloropropyl)pent-2-enoate
CID 10726365
[(2Z)-5-chloro-2-(4-oxocyclopent-2-en-1-ylidene)pentyl] acetate
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(5Z)-5-(4-chlorobutylidene)-3-methylfuran-2-one
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methyl (2Z)-5-chloro-2-ethylidenepentanoate
CID 91622650

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloroacetyl)cyclopenta-1,3-diene-1-carboxylate?
The IUPAC name of methyl 3-(2-chloroacetyl)cyclopenta-1,3-diene-1-carboxylate (CID 158130105) is methyl 3-(2-chloroacetyl)cyclopenta-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 3-(2-chloroacetyl)cyclopenta-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 3-(2-chloroacetyl)cyclopenta-1,3-diene-1-carboxylate is COC(=O)C1=CC(C(=O)CCl)=CC1.
What is the InChIKey of methyl 3-(2-chloroacetyl)cyclopenta-1,3-diene-1-carboxylate?
The InChIKey is WOCIJYPBYCSYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO3/c1-13-9(12)7-3-2-6(4-7)8(11)5-10/h2,4H,3,5H2,1H3.
What are the key properties of methyl 3-(2-chloroacetyl)cyclopenta-1,3-diene-1-carboxylate?
methyl 3-(2-chloroacetyl)cyclopenta-1,3-diene-1-carboxylate has a molecular weight of 200.62 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloroacetyl)cyclopenta-1,3-diene-1-carboxylate is sourced from PubChem (CID 158130105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).