12-bromo-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid

C11H10BrN3O2 — CID 122540226

IUPAC12-bromo-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid
SMILESO=C(O)N1CCCc2nc3ccc(Br)cn3c21
InChIInChI=1S/C11H10BrN3O2/c12-7-3-4-9-13-8-2-1-5-14(11(16)17)10(8)15(9)6-7/h3-4,6H,1-2,5H2,(H,16,17)
InChIKeySXIRCTKSJDTWFD-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.53
Rot. Bonds

About 12-bromo-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid

12-bromo-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid (PubChem CID 122540226) has the molecular formula C11H10BrN3O2 and a molecular weight of 296.12 g/mol. Its IUPAC name is 12-bromo-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid.

Molecular Properties

Compound Name12-bromo-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid
PubChem CID122540226
Molecular FormulaC11H10BrN3O2
Molecular Weight296.12 g/mol
Exact Mass295.00
IUPAC Name12-bromo-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid
SMILESO=C(O)N1CCCc2nc3ccc(Br)cn3c21
InChIInChI=1S/C11H10BrN3O2/c12-7-3-4-9-13-8-2-1-5-14(11(16)17)10(8)15(9)6-7/h3-4,6H,1-2,5H2,(H,16,17)
InChIKeySXIRCTKSJDTWFD-UHFFFAOYSA-N
XLogP2.53
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 12-bromo-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid?
The IUPAC name of 12-bromo-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid (CID 122540226) is 12-bromo-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid.
What is the SMILES notation for 12-bromo-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid?
The canonical SMILES for 12-bromo-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid is O=C(O)N1CCCc2nc3ccc(Br)cn3c21.
What is the InChIKey of 12-bromo-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid?
The InChIKey is SXIRCTKSJDTWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2/c12-7-3-4-9-13-8-2-1-5-14(11(16)17)10(8)15(9)6-7/h3-4,6H,1-2,5H2,(H,16,17).
What are the key properties of 12-bromo-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid?
12-bromo-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid has a molecular weight of 296.12 g/mol, XLogP of 2.53, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid is sourced from PubChem (CID 122540226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).