ethyl 5,6-difluoro-3-oxo-1,2-dihydroindene-2-carboxylate

C12H10F2O3 — CID 122554456

IUPACethyl 5,6-difluoro-3-oxo-1,2-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1Cc2cc(F)c(F)cc2C1=O
InChIInChI=1S/C12H10F2O3/c1-2-17-12(16)8-3-6-4-9(13)10(14)5-7(6)11(8)15/h4-5,8H,2-3H2,1H3
InChIKeyQEBIOVLDGYRGQH-UHFFFAOYSA-N
MW240.20 g/mol
LogP1.88
Rot. Bonds2

About ethyl 5,6-difluoro-3-oxo-1,2-dihydroindene-2-carboxylate

ethyl 5,6-difluoro-3-oxo-1,2-dihydroindene-2-carboxylate (PubChem CID 122554456) has the molecular formula C12H10F2O3 and a molecular weight of 240.20 g/mol. Its IUPAC name is ethyl 5,6-difluoro-3-oxo-1,2-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5,6-difluoro-3-oxo-1,2-dihydroindene-2-carboxylate
PubChem CID122554456
Molecular FormulaC12H10F2O3
Molecular Weight240.20 g/mol
Exact Mass240.06
IUPAC Nameethyl 5,6-difluoro-3-oxo-1,2-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1Cc2cc(F)c(F)cc2C1=O
InChIInChI=1S/C12H10F2O3/c1-2-17-12(16)8-3-6-4-9(13)10(14)5-7(6)11(8)15/h4-5,8H,2-3H2,1H3
InChIKeyQEBIOVLDGYRGQH-UHFFFAOYSA-N
XLogP1.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.20
LogP ≤ 51.88
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 5,6-difluoro-3-oxo-1,2-dihydroindene-2-carboxylate?
The IUPAC name of ethyl 5,6-difluoro-3-oxo-1,2-dihydroindene-2-carboxylate (CID 122554456) is ethyl 5,6-difluoro-3-oxo-1,2-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl 5,6-difluoro-3-oxo-1,2-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl 5,6-difluoro-3-oxo-1,2-dihydroindene-2-carboxylate is CCOC(=O)C1Cc2cc(F)c(F)cc2C1=O.
What is the InChIKey of ethyl 5,6-difluoro-3-oxo-1,2-dihydroindene-2-carboxylate?
The InChIKey is QEBIOVLDGYRGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2O3/c1-2-17-12(16)8-3-6-4-9(13)10(14)5-7(6)11(8)15/h4-5,8H,2-3H2,1H3.
What are the key properties of ethyl 5,6-difluoro-3-oxo-1,2-dihydroindene-2-carboxylate?
ethyl 5,6-difluoro-3-oxo-1,2-dihydroindene-2-carboxylate has a molecular weight of 240.20 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,6-difluoro-3-oxo-1,2-dihydroindene-2-carboxylate is sourced from PubChem (CID 122554456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).