5-bromo-15-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylic acid

C12H12BrN3O4 — CID 175929276

IUPAC5-bromo-15-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylic acid
SMILESO=C(O)N1CC(=O)N2Cc3cc(Br)cnc3OCC2C1
InChIInChI=1S/C12H12BrN3O4/c13-8-1-7-3-16-9(6-20-11(7)14-2-8)4-15(12(18)19)5-10(16)17/h1-2,9H,3-6H2,(H,18,19)
InChIKeyFQHLJGFWFKIVAC-UHFFFAOYSA-N
MW342.15 g/mol
LogP0.93
Rot. Bonds

About 5-bromo-15-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylic acid

5-bromo-15-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylic acid (PubChem CID 175929276) has the molecular formula C12H12BrN3O4 and a molecular weight of 342.15 g/mol. Its IUPAC name is 5-bromo-15-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylic acid.

Molecular Properties

Compound Name5-bromo-15-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylic acid
PubChem CID175929276
Molecular FormulaC12H12BrN3O4
Molecular Weight342.15 g/mol
Exact Mass341.00
IUPAC Name5-bromo-15-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylic acid
SMILESO=C(O)N1CC(=O)N2Cc3cc(Br)cnc3OCC2C1
InChIInChI=1S/C12H12BrN3O4/c13-8-1-7-3-16-9(6-20-11(7)14-2-8)4-15(12(18)19)5-10(16)17/h1-2,9H,3-6H2,(H,18,19)
InChIKeyFQHLJGFWFKIVAC-UHFFFAOYSA-N
XLogP0.93
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.15
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-15-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylic acid?
The IUPAC name of 5-bromo-15-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylic acid (CID 175929276) is 5-bromo-15-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylic acid.
What is the SMILES notation for 5-bromo-15-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylic acid?
The canonical SMILES for 5-bromo-15-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylic acid is O=C(O)N1CC(=O)N2Cc3cc(Br)cnc3OCC2C1.
What is the InChIKey of 5-bromo-15-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylic acid?
The InChIKey is FQHLJGFWFKIVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O4/c13-8-1-7-3-16-9(6-20-11(7)14-2-8)4-15(12(18)19)5-10(16)17/h1-2,9H,3-6H2,(H,18,19).
What are the key properties of 5-bromo-15-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylic acid?
5-bromo-15-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylic acid has a molecular weight of 342.15 g/mol, XLogP of 0.93, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-15-oxo-9-oxa-1,7,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylic acid is sourced from PubChem (CID 175929276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).