10-bromo-3,4,5,6,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene

C6H3BrN6 — CID 90481610

IUPAC10-bromo-3,4,5,6,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene
SMILESBrc1[nH]nc2c1ccn1nnnc21
InChIInChI=1S/C6H3BrN6/c7-5-3-1-2-13-6(10-11-12-13)4(3)8-9-5/h1-2H,(H,8,9)
InChIKeyYXZLMDOGFSJGCL-UHFFFAOYSA-N
MW239.04 g/mol
LogP0.76
Rot. Bonds

About 10-bromo-3,4,5,6,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene

10-bromo-3,4,5,6,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene (PubChem CID 90481610) has the molecular formula C6H3BrN6 and a molecular weight of 239.04 g/mol. Its IUPAC name is 10-bromo-3,4,5,6,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene.

Molecular Properties

Compound Name10-bromo-3,4,5,6,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene
PubChem CID90481610
Molecular FormulaC6H3BrN6
Molecular Weight239.04 g/mol
Exact Mass237.96
IUPAC Name10-bromo-3,4,5,6,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene
SMILESBrc1[nH]nc2c1ccn1nnnc21
InChIInChI=1S/C6H3BrN6/c7-5-3-1-2-13-6(10-11-12-13)4(3)8-9-5/h1-2H,(H,8,9)
InChIKeyYXZLMDOGFSJGCL-UHFFFAOYSA-N
XLogP0.76
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.04
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-3,4,5,6,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene?
The IUPAC name of 10-bromo-3,4,5,6,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene (CID 90481610) is 10-bromo-3,4,5,6,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene.
What is the SMILES notation for 10-bromo-3,4,5,6,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene?
The canonical SMILES for 10-bromo-3,4,5,6,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene is Brc1[nH]nc2c1ccn1nnnc21.
What is the InChIKey of 10-bromo-3,4,5,6,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene?
The InChIKey is YXZLMDOGFSJGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrN6/c7-5-3-1-2-13-6(10-11-12-13)4(3)8-9-5/h1-2H,(H,8,9).
What are the key properties of 10-bromo-3,4,5,6,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene?
10-bromo-3,4,5,6,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene has a molecular weight of 239.04 g/mol, XLogP of 0.76, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-3,4,5,6,11,12-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene is sourced from PubChem (CID 90481610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).