5-bromo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene

C9H5BrN4 — CID 162649133

IUPAC5-bromo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
SMILESBrc1cnc2c3ncccc3nn2c1
InChIInChI=1S/C9H5BrN4/c10-6-4-12-9-8-7(2-1-3-11-8)13-14(9)5-6/h1-5H
InChIKeyGSPOZQUHSNJMRL-UHFFFAOYSA-N
MW249.07 g/mol
LogP2.04
Rot. Bonds

About 5-bromo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene

5-bromo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene (PubChem CID 162649133) has the molecular formula C9H5BrN4 and a molecular weight of 249.07 g/mol. Its IUPAC name is 5-bromo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene.

Molecular Properties

Compound Name5-bromo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
PubChem CID162649133
Molecular FormulaC9H5BrN4
Molecular Weight249.07 g/mol
Exact Mass247.97
IUPAC Name5-bromo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
SMILESBrc1cnc2c3ncccc3nn2c1
InChIInChI=1S/C9H5BrN4/c10-6-4-12-9-8-7(2-1-3-11-8)13-14(9)5-6/h1-5H
InChIKeyGSPOZQUHSNJMRL-UHFFFAOYSA-N
XLogP2.04
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.07
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 68289010
Adipiplon
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CID 10249180
3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo(1,5-a)pyrimidin-7-amine
CID 10339710
2-Methyl-7-(3-pyridinyl)pyrazolo[1,5-a]pyrimidine
CID 736074
1H-1,2,3-Triazolo(4,5-b)pyridine
CID 136085
2-(1,1-Difluoroethyl)-5-Methyl-N-[6-(Trifluoromethyl)pyridin-3-Yl][1,2,4]triazolo[1,5-A]pyrimidin-7-Amine
CID 122552662
US10336761, Example 57
CID 135262410
2-Methyl-7-(2-pyridinyl)pyrazolo[1,5-a]pyrimidine
CID 610950
6-Bromo-1H-1,2,3-triazolo[4,5-b]pyridine
CID 494193
Pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 10441749

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The IUPAC name of 5-bromo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene (CID 162649133) is 5-bromo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene.
What is the SMILES notation for 5-bromo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The canonical SMILES for 5-bromo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene is Brc1cnc2c3ncccc3nn2c1.
What is the InChIKey of 5-bromo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The InChIKey is GSPOZQUHSNJMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN4/c10-6-4-12-9-8-7(2-1-3-11-8)13-14(9)5-6/h1-5H.
What are the key properties of 5-bromo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
5-bromo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene has a molecular weight of 249.07 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3,7,8,13-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene is sourced from PubChem (CID 162649133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).