ethyl 5-fluoro-3-oxo-1,2-dihydroindene-2-carboxylate

C12H11FO3 — CID 13254238

IUPACethyl 5-fluoro-3-oxo-1,2-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1Cc2ccc(F)cc2C1=O
InChIInChI=1S/C12H11FO3/c1-2-16-12(15)10-5-7-3-4-8(13)6-9(7)11(10)14/h3-4,6,10H,2,5H2,1H3
InChIKeyARAFWUJVRWOXLW-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.74
Rot. Bonds2

About ethyl 5-fluoro-3-oxo-1,2-dihydroindene-2-carboxylate

ethyl 5-fluoro-3-oxo-1,2-dihydroindene-2-carboxylate (PubChem CID 13254238) has the molecular formula C12H11FO3 and a molecular weight of 222.21 g/mol. Its IUPAC name is ethyl 5-fluoro-3-oxo-1,2-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-3-oxo-1,2-dihydroindene-2-carboxylate
PubChem CID13254238
Molecular FormulaC12H11FO3
Molecular Weight222.21 g/mol
Exact Mass222.07
IUPAC Nameethyl 5-fluoro-3-oxo-1,2-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1Cc2ccc(F)cc2C1=O
InChIInChI=1S/C12H11FO3/c1-2-16-12(15)10-5-7-3-4-8(13)6-9(7)11(10)14/h3-4,6,10H,2,5H2,1H3
InChIKeyARAFWUJVRWOXLW-UHFFFAOYSA-N
XLogP1.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.74
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-fluoro-3-oxo-1,2-dihydroindene-2-carboxylate?
The IUPAC name of ethyl 5-fluoro-3-oxo-1,2-dihydroindene-2-carboxylate (CID 13254238) is ethyl 5-fluoro-3-oxo-1,2-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-3-oxo-1,2-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl 5-fluoro-3-oxo-1,2-dihydroindene-2-carboxylate is CCOC(=O)C1Cc2ccc(F)cc2C1=O.
What is the InChIKey of ethyl 5-fluoro-3-oxo-1,2-dihydroindene-2-carboxylate?
The InChIKey is ARAFWUJVRWOXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO3/c1-2-16-12(15)10-5-7-3-4-8(13)6-9(7)11(10)14/h3-4,6,10H,2,5H2,1H3.
What are the key properties of ethyl 5-fluoro-3-oxo-1,2-dihydroindene-2-carboxylate?
ethyl 5-fluoro-3-oxo-1,2-dihydroindene-2-carboxylate has a molecular weight of 222.21 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-3-oxo-1,2-dihydroindene-2-carboxylate is sourced from PubChem (CID 13254238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).