methyl 4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate

C12H9F3N2O3 — CID 59179393

IUPACmethyl 4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)nn2ccc3c(c12)CCO3
InChIInChI=1S/C12H9F3N2O3/c1-19-11(18)8-9-6-3-5-20-7(6)2-4-17(9)16-10(8)12(13,14)15/h2,4H,3,5H2,1H3
InChIKeyNJCKPXYKYIMAEE-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.07
Rot. Bonds1

About methyl 4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate

methyl 4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate (PubChem CID 59179393) has the molecular formula C12H9F3N2O3 and a molecular weight of 286.21 g/mol. Its IUPAC name is methyl 4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate
PubChem CID59179393
Molecular FormulaC12H9F3N2O3
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Namemethyl 4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)nn2ccc3c(c12)CCO3
InChIInChI=1S/C12H9F3N2O3/c1-19-11(18)8-9-6-3-5-20-7(6)2-4-17(9)16-10(8)12(13,14)15/h2,4H,3,5H2,1H3
InChIKeyNJCKPXYKYIMAEE-UHFFFAOYSA-N
XLogP2.07
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate?
The IUPAC name of methyl 4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate (CID 59179393) is methyl 4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate.
What is the SMILES notation for methyl 4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate?
The canonical SMILES for methyl 4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate is COC(=O)c1c(C(F)(F)F)nn2ccc3c(c12)CCO3.
What is the InChIKey of methyl 4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate?
The InChIKey is NJCKPXYKYIMAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3/c1-19-11(18)8-9-6-3-5-20-7(6)2-4-17(9)16-10(8)12(13,14)15/h2,4H,3,5H2,1H3.
What are the key properties of methyl 4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate?
methyl 4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate has a molecular weight of 286.21 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(trifluoromethyl)-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate is sourced from PubChem (CID 59179393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).