4-chloro-9-oxo-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylic acid

C12H9ClF3N5O5 — CID 170330628

IUPAC4-chloro-9-oxo-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylic acid
SMILESO=C(O)N1CCN2c3cc(Cl)nnc3N(C(=O)O)C(=O)C2(C(F)(F)F)C1
InChIInChI=1S/C12H9ClF3N5O5/c13-6-3-5-7(18-17-6)21(10(25)26)8(22)11(12(14,15)16)4-19(9(23)24)1-2-20(5)11/h3H,1-2,4H2,(H,23,24)(H,25,26)
InChIKeyLKBWCUBEHHSSME-UHFFFAOYSA-N
MW395.68 g/mol
LogP1.26
Rot. Bonds

About 4-chloro-9-oxo-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylic acid

4-chloro-9-oxo-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylic acid (PubChem CID 170330628) has the molecular formula C12H9ClF3N5O5 and a molecular weight of 395.68 g/mol. Its IUPAC name is 4-chloro-9-oxo-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylic acid.

Molecular Properties

Compound Name4-chloro-9-oxo-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylic acid
PubChem CID170330628
Molecular FormulaC12H9ClF3N5O5
Molecular Weight395.68 g/mol
Exact Mass395.02
IUPAC Name4-chloro-9-oxo-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylic acid
SMILESO=C(O)N1CCN2c3cc(Cl)nnc3N(C(=O)O)C(=O)C2(C(F)(F)F)C1
InChIInChI=1S/C12H9ClF3N5O5/c13-6-3-5-7(18-17-6)21(10(25)26)8(22)11(12(14,15)16)4-19(9(23)24)1-2-20(5)11/h3H,1-2,4H2,(H,23,24)(H,25,26)
InChIKeyLKBWCUBEHHSSME-UHFFFAOYSA-N
XLogP1.26
TPSA127.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.68
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-chloro-9-oxo-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-9-oxo-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylic acid?
The IUPAC name of 4-chloro-9-oxo-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylic acid (CID 170330628) is 4-chloro-9-oxo-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylic acid.
What is the SMILES notation for 4-chloro-9-oxo-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylic acid?
The canonical SMILES for 4-chloro-9-oxo-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylic acid is O=C(O)N1CCN2c3cc(Cl)nnc3N(C(=O)O)C(=O)C2(C(F)(F)F)C1.
What is the InChIKey of 4-chloro-9-oxo-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylic acid?
The InChIKey is LKBWCUBEHHSSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N5O5/c13-6-3-5-7(18-17-6)21(10(25)26)8(22)11(12(14,15)16)4-19(9(23)24)1-2-20(5)11/h3H,1-2,4H2,(H,23,24)(H,25,26).
What are the key properties of 4-chloro-9-oxo-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylic acid?
4-chloro-9-oxo-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylic acid has a molecular weight of 395.68 g/mol, XLogP of 1.26, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-9-oxo-10-(trifluoromethyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-8,12-dicarboxylic acid is sourced from PubChem (CID 170330628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).