3-bromo-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene

C9H8BrN3 — CID 90776952

IUPAC3-bromo-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene
SMILESBrc1[nH]nc2ncc3c(c12)CCC3
InChIInChI=1S/C9H8BrN3/c10-8-7-6-3-1-2-5(6)4-11-9(7)13-12-8/h4H,1-3H2,(H,11,12,13)
InChIKeyNTBQKLFVSVFQRS-UHFFFAOYSA-N
MW238.09 g/mol
LogP2.21
Rot. Bonds

About 3-bromo-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene

3-bromo-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene (PubChem CID 90776952) has the molecular formula C9H8BrN3 and a molecular weight of 238.09 g/mol. Its IUPAC name is 3-bromo-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene.

Molecular Properties

Compound Name3-bromo-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene
PubChem CID90776952
Molecular FormulaC9H8BrN3
Molecular Weight238.09 g/mol
Exact Mass236.99
IUPAC Name3-bromo-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene
SMILESBrc1[nH]nc2ncc3c(c12)CCC3
InChIInChI=1S/C9H8BrN3/c10-8-7-6-3-1-2-5(6)4-11-9(7)13-12-8/h4H,1-3H2,(H,11,12,13)
InChIKeyNTBQKLFVSVFQRS-UHFFFAOYSA-N
XLogP2.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.09
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene?
The IUPAC name of 3-bromo-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene (CID 90776952) is 3-bromo-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene.
What is the SMILES notation for 3-bromo-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene?
The canonical SMILES for 3-bromo-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene is Brc1[nH]nc2ncc3c(c12)CCC3.
What is the InChIKey of 3-bromo-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene?
The InChIKey is NTBQKLFVSVFQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3/c10-8-7-6-3-1-2-5(6)4-11-9(7)13-12-8/h4H,1-3H2,(H,11,12,13).
What are the key properties of 3-bromo-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene?
3-bromo-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene has a molecular weight of 238.09 g/mol, XLogP of 2.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene is sourced from PubChem (CID 90776952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).