ethyl 3-oxo-1,2-dihydroindene-2-carboxylate

C12H12O3 — CID 10910629

IUPACethyl 3-oxo-1,2-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2C1=O
InChIInChI=1S/C12H12O3/c1-2-15-12(14)10-7-8-5-3-4-6-9(8)11(10)13/h3-6,10H,2,7H2,1H3
InChIKeyCRUSDTXUTKVYLW-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.60
Rot. Bonds2

About ethyl 3-oxo-1,2-dihydroindene-2-carboxylate

ethyl 3-oxo-1,2-dihydroindene-2-carboxylate (PubChem CID 10910629) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is ethyl 3-oxo-1,2-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-1,2-dihydroindene-2-carboxylate
PubChem CID10910629
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Nameethyl 3-oxo-1,2-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2C1=O
InChIInChI=1S/C12H12O3/c1-2-15-12(14)10-7-8-5-3-4-6-9(8)11(10)13/h3-6,10H,2,7H2,1H3
InChIKeyCRUSDTXUTKVYLW-UHFFFAOYSA-N
XLogP1.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-1,2-dihydroindene-2-carboxylate?
The IUPAC name of ethyl 3-oxo-1,2-dihydroindene-2-carboxylate (CID 10910629) is ethyl 3-oxo-1,2-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl 3-oxo-1,2-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl 3-oxo-1,2-dihydroindene-2-carboxylate is CCOC(=O)C1Cc2ccccc2C1=O.
What is the InChIKey of ethyl 3-oxo-1,2-dihydroindene-2-carboxylate?
The InChIKey is CRUSDTXUTKVYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-2-15-12(14)10-7-8-5-3-4-6-9(8)11(10)13/h3-6,10H,2,7H2,1H3.
What are the key properties of ethyl 3-oxo-1,2-dihydroindene-2-carboxylate?
ethyl 3-oxo-1,2-dihydroindene-2-carboxylate has a molecular weight of 204.22 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-1,2-dihydroindene-2-carboxylate is sourced from PubChem (CID 10910629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).