ethyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate

C12H9F2NO4 — CID 80746979

IUPACethyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate
SMILESCCOC(=O)CN1C(=O)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C12H9F2NO4/c1-2-19-10(16)5-15-9-4-8(14)7(13)3-6(9)11(17)12(15)18/h3-4H,2,5H2,1H3
InChIKeyPMZBRHGRKSWMMH-UHFFFAOYSA-N
MW269.20 g/mol
LogP1.06
Rot. Bonds3

About ethyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate

ethyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate (PubChem CID 80746979) has the molecular formula C12H9F2NO4 and a molecular weight of 269.20 g/mol. Its IUPAC name is ethyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate
PubChem CID80746979
Molecular FormulaC12H9F2NO4
Molecular Weight269.20 g/mol
Exact Mass269.05
IUPAC Nameethyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate
SMILESCCOC(=O)CN1C(=O)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C12H9F2NO4/c1-2-19-10(16)5-15-9-4-8(14)7(13)3-6(9)11(17)12(15)18/h3-4H,2,5H2,1H3
InChIKeyPMZBRHGRKSWMMH-UHFFFAOYSA-N
XLogP1.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.20
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate
CID 80727781
ethyl 2-(5-methoxy-2,3-dioxoindol-1-yl)acetate
CID 61354804
ethyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate
CID 4730341
1-[2-(diethylamino)ethyl]-5,6-difluoroindole-2,3-dione
CID 80759179
5,6-difluoro-1-[2-(2-hydroxyethoxy)ethyl]indole-2,3-dione
CID 80758387
ethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 698673
ethyl 2-[(2E)-2-[1-(2-ethoxy-2-oxoethyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]acetate
CID 178001769
ethyl 5-(2,3-dioxoindol-1-yl)-4-oxopentanoate
CID 103484663
5-bromo-6-fluoro-1-(2-methylprop-2-enyl)indole-2,3-dione
CID 61359301
ethyl 2-(5,7-dinitro-2,3-dioxoindol-1-yl)acetate
CID 19772334
acetyloxymethyl 2-[2,3-dioxo-5-(trifluoromethyl)indol-1-yl]acetate
CID 156828467
ethyl 2-(7-chloro-10,11-dimethoxy-3,4-dioxo-2,8-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)acetate
CID 10022579

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate?
The IUPAC name of ethyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate (CID 80746979) is ethyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate?
The canonical SMILES for ethyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate is CCOC(=O)CN1C(=O)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of ethyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate?
The InChIKey is PMZBRHGRKSWMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO4/c1-2-19-10(16)5-15-9-4-8(14)7(13)3-6(9)11(17)12(15)18/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate?
ethyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate has a molecular weight of 269.20 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate is sourced from PubChem (CID 80746979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).