8-bromo-7,9-diazatricyclo[7.4.0.02,7]trideca-1,3,5,10,12-pentaene

C11H9BrN2 — CID 134871163

IUPAC8-bromo-7,9-diazatricyclo[7.4.0.02,7]trideca-1,3,5,10,12-pentaene
SMILESBrC1N2C=CC=CC2=C2C=CC=CN21
InChIInChI=1S/C11H9BrN2/c12-11-13-7-3-1-5-9(13)10-6-2-4-8-14(10)11/h1-8,11H
InChIKeyGBUOTQKZVGIIOC-UHFFFAOYSA-N
MW249.11 g/mol
LogP2.66
Rot. Bonds

About 8-bromo-7,9-diazatricyclo[7.4.0.02,7]trideca-1,3,5,10,12-pentaene

8-bromo-7,9-diazatricyclo[7.4.0.02,7]trideca-1,3,5,10,12-pentaene (PubChem CID 134871163) has the molecular formula C11H9BrN2 and a molecular weight of 249.11 g/mol. Its IUPAC name is 8-bromo-7,9-diazatricyclo[7.4.0.02,7]trideca-1,3,5,10,12-pentaene.

Molecular Properties

Compound Name8-bromo-7,9-diazatricyclo[7.4.0.02,7]trideca-1,3,5,10,12-pentaene
PubChem CID134871163
Molecular FormulaC11H9BrN2
Molecular Weight249.11 g/mol
Exact Mass247.99
IUPAC Name8-bromo-7,9-diazatricyclo[7.4.0.02,7]trideca-1,3,5,10,12-pentaene
SMILESBrC1N2C=CC=CC2=C2C=CC=CN21
InChIInChI=1S/C11H9BrN2/c12-11-13-7-3-1-5-9(13)10-6-2-4-8-14(10)11/h1-8,11H
InChIKeyGBUOTQKZVGIIOC-UHFFFAOYSA-N
XLogP2.66
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.11
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 8-bromo-7,9-diazatricyclo[7.4.0.02,7]trideca-1,3,5,10,12-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7,9-diazatricyclo[7.4.0.02,7]trideca-1,3,5,10,12-pentaene?
The IUPAC name of 8-bromo-7,9-diazatricyclo[7.4.0.02,7]trideca-1,3,5,10,12-pentaene (CID 134871163) is 8-bromo-7,9-diazatricyclo[7.4.0.02,7]trideca-1,3,5,10,12-pentaene.
What is the SMILES notation for 8-bromo-7,9-diazatricyclo[7.4.0.02,7]trideca-1,3,5,10,12-pentaene?
The canonical SMILES for 8-bromo-7,9-diazatricyclo[7.4.0.02,7]trideca-1,3,5,10,12-pentaene is BrC1N2C=CC=CC2=C2C=CC=CN21.
What is the InChIKey of 8-bromo-7,9-diazatricyclo[7.4.0.02,7]trideca-1,3,5,10,12-pentaene?
The InChIKey is GBUOTQKZVGIIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2/c12-11-13-7-3-1-5-9(13)10-6-2-4-8-14(10)11/h1-8,11H.
What are the key properties of 8-bromo-7,9-diazatricyclo[7.4.0.02,7]trideca-1,3,5,10,12-pentaene?
8-bromo-7,9-diazatricyclo[7.4.0.02,7]trideca-1,3,5,10,12-pentaene has a molecular weight of 249.11 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7,9-diazatricyclo[7.4.0.02,7]trideca-1,3,5,10,12-pentaene is sourced from PubChem (CID 134871163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).