12-bromo-4,6-diazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9,11-pentaene

C11H9BrN2 — CID 90240345

IUPAC12-bromo-4,6-diazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9,11-pentaene
SMILESBrC1=CC=CC2=CN=CN3CCC1=C23
InChIInChI=1S/C11H9BrN2/c12-10-3-1-2-8-6-13-7-14-5-4-9(10)11(8)14/h1-3,6-7H,4-5H2
InChIKeyWBGGAWGHWPCFPU-UHFFFAOYSA-N
MW249.11 g/mol
LogP2.72
Rot. Bonds

About 12-bromo-4,6-diazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9,11-pentaene

12-bromo-4,6-diazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9,11-pentaene (PubChem CID 90240345) has the molecular formula C11H9BrN2 and a molecular weight of 249.11 g/mol. Its IUPAC name is 12-bromo-4,6-diazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9,11-pentaene.

Molecular Properties

Compound Name12-bromo-4,6-diazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9,11-pentaene
PubChem CID90240345
Molecular FormulaC11H9BrN2
Molecular Weight249.11 g/mol
Exact Mass247.99
IUPAC Name12-bromo-4,6-diazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9,11-pentaene
SMILESBrC1=CC=CC2=CN=CN3CCC1=C23
InChIInChI=1S/C11H9BrN2/c12-10-3-1-2-8-6-13-7-14-5-4-9(10)11(8)14/h1-3,6-7H,4-5H2
InChIKeyWBGGAWGHWPCFPU-UHFFFAOYSA-N
XLogP2.72
TPSA15.60 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 ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 12-bromo-4,6-diazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9,11-pentaene?
The IUPAC name of 12-bromo-4,6-diazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9,11-pentaene (CID 90240345) is 12-bromo-4,6-diazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9,11-pentaene.
What is the SMILES notation for 12-bromo-4,6-diazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9,11-pentaene?
The canonical SMILES for 12-bromo-4,6-diazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9,11-pentaene is BrC1=CC=CC2=CN=CN3CCC1=C23.
What is the InChIKey of 12-bromo-4,6-diazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9,11-pentaene?
The InChIKey is WBGGAWGHWPCFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2/c12-10-3-1-2-8-6-13-7-14-5-4-9(10)11(8)14/h1-3,6-7H,4-5H2.
What are the key properties of 12-bromo-4,6-diazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9,11-pentaene?
12-bromo-4,6-diazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9,11-pentaene has a molecular weight of 249.11 g/mol, XLogP of 2.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-4,6-diazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9,11-pentaene is sourced from PubChem (CID 90240345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).