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

C12H11F3N2O3 — CID 71186946

IUPACethyl 2-[5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)c2c1C(=O)C1CC21
InChIInChI=1S/C12H11F3N2O3/c1-2-20-7(18)4-17-9-8(5-3-6(5)10(9)19)11(16-17)12(13,14)15/h5-6H,2-4H2,1H3
InChIKeyBTZSUMUPJCMHCZ-UHFFFAOYSA-N
MW288.23 g/mol
LogP1.76
Rot. Bonds3

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

ethyl 2-[5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate (PubChem CID 71186946) has the molecular formula C12H11F3N2O3 and a molecular weight of 288.23 g/mol. Its IUPAC name is ethyl 2-[5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate
PubChem CID71186946
Molecular FormulaC12H11F3N2O3
Molecular Weight288.23 g/mol
Exact Mass288.07
IUPAC Nameethyl 2-[5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate
SMILESCCOC(=O)Cn1nc(C(F)(F)F)c2c1C(=O)C1CC21
InChIInChI=1S/C12H11F3N2O3/c1-2-20-7(18)4-17-9-8(5-3-6(5)10(9)19)11(16-17)12(13,14)15/h5-6H,2-4H2,1H3
InChIKeyBTZSUMUPJCMHCZ-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate?
The IUPAC name of ethyl 2-[5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate (CID 71186946) is ethyl 2-[5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate.
What is the SMILES notation for ethyl 2-[5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate?
The canonical SMILES for ethyl 2-[5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate is CCOC(=O)Cn1nc(C(F)(F)F)c2c1C(=O)C1CC21.
What is the InChIKey of ethyl 2-[5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate?
The InChIKey is BTZSUMUPJCMHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O3/c1-2-20-7(18)4-17-9-8(5-3-6(5)10(9)19)11(16-17)12(13,14)15/h5-6H,2-4H2,1H3.
What are the key properties of ethyl 2-[5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate?
ethyl 2-[5-oxo-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-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-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate is sourced from PubChem (CID 71186946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).