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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Related Compounds

ethyl 5,6-diethoxy-3-oxo-1,2-dihydroindene-2-carboxylate
CID 21191717
ethyl (3S)-6,7-difluoro-4-oxo-1-pyrrolidin-1-yl-2,3-dihydroquinoline-3-carboxylate
CID 124927417
ethyl 2-chloro-5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate
CID 57325675
diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate
CID 92522808
ethyl 2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate
CID 25272250
ethyl 8-iodo-2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate
CID 66934705
ethyl 7-iodo-2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate
CID 66934628
ethyl 7-(diethylamino)-2-oxo-3,4-dihydrochromene-3-carboxylate
CID 175647610
trans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate
CID 854154
3-oxopentyl 3-oxo-1,2-dihydroindene-2-carboxylate
CID 69412838
ethyl 5-oxo-7,8-dihydro-6H-isoquinoline-6-carboxylate
CID 23157134
ethyl (1R)-5-amino-3-oxo-1,2-dihydroindene-1-carboxylate
CID 91387583

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).