ethyl 2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate

C12H11F3N2O3 — CID 71187049

IUPACethyl 2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate
SMILESCCOC(=O)Cn1nc2c(c1C(F)(F)F)C(=O)C1CC21
InChIInChI=1S/C12H11F3N2O3/c1-2-20-7(18)4-17-11(12(13,14)15)8-9(16-17)5-3-6(5)10(8)19/h5-6H,2-4H2,1H3
InChIKeyKMPCNNITTFHJGX-UHFFFAOYSA-N
MW288.23 g/mol
LogP1.76
Rot. Bonds3

About ethyl 2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate

ethyl 2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate (PubChem CID 71187049) has the molecular formula C12H11F3N2O3 and a molecular weight of 288.23 g/mol. Its IUPAC name is ethyl 2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate
PubChem CID71187049
Molecular FormulaC12H11F3N2O3
Molecular Weight288.23 g/mol
Exact Mass288.07
IUPAC Nameethyl 2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate
SMILESCCOC(=O)Cn1nc2c(c1C(F)(F)F)C(=O)C1CC21
InChIInChI=1S/C12H11F3N2O3/c1-2-20-7(18)4-17-11(12(13,14)15)8-9(16-17)5-3-6(5)10(8)19/h5-6H,2-4H2,1H3
InChIKeyKMPCNNITTFHJGX-UHFFFAOYSA-N
XLogP1.76
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate with MolForge

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Related Compounds

ethyl (3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indazol-1-yl)acetate
CID 950072
Ethyl 2-((3bS,4aR)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa(3,4)cyclopenta(1,2-c)pyrazol-1-yl)acetate
CID 139533037
2-(5-oxo-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)acetic acid
CID 71186722
Ethyl 2-(3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)acetate
CID 71186870
ethyl 2-(5-oxo-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl)acetate
CID 71186946
Ethyl 2-(3-(difluoromethyl)-7,7-difluoro-4-oxo-4,5,6,7-tetrahydro-1H-indazol-1-yl)acetate
CID 71184967
2-(4-oxo-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl)acetic acid
CID 71185089
Ethyl 2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetate
CID 71186738
Ethyl 2-[7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-9-yl]acetate
CID 71186747
tert-butyl 2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]acetate
CID 71186766
Ethyl 2-[7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate
CID 71186832
Ethyl 2-[9-(difluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate
CID 71186859

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate?
The IUPAC name of ethyl 2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate (CID 71187049) is ethyl 2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate.
What is the SMILES notation for ethyl 2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate?
The canonical SMILES for ethyl 2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate is CCOC(=O)Cn1nc2c(c1C(F)(F)F)C(=O)C1CC21.
What is the InChIKey of ethyl 2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate?
The InChIKey is KMPCNNITTFHJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O3/c1-2-20-7(18)4-17-11(12(13,14)15)8-9(16-17)5-3-6(5)10(8)19/h5-6H,2-4H2,1H3.
What are the key properties of ethyl 2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate?
ethyl 2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate has a molecular weight of 288.23 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-oxo-7-(trifluoromethyl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetate is sourced from PubChem (CID 71187049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).