2-bromo-3,6,9-triazatricyclo[4.3.0.03,8]nona-1,8-diene

C6H6BrN3 — CID 175007896

IUPAC2-bromo-3,6,9-triazatricyclo[4.3.0.03,8]nona-1,8-diene
SMILESBrc1c2nc3n1CCN2C3
InChIInChI=1S/C6H6BrN3/c7-5-6-8-4-3-9(6)1-2-10(4)5/h1-3H2
InChIKeyDFFHCHOFBBHIOA-UHFFFAOYSA-N
MW200.04 g/mol
LogP0.98
Rot. Bonds

About 2-bromo-3,6,9-triazatricyclo[4.3.0.03,8]nona-1,8-diene

2-bromo-3,6,9-triazatricyclo[4.3.0.03,8]nona-1,8-diene (PubChem CID 175007896) has the molecular formula C6H6BrN3 and a molecular weight of 200.04 g/mol. Its IUPAC name is 2-bromo-3,6,9-triazatricyclo[4.3.0.03,8]nona-1,8-diene.

Molecular Properties

Compound Name2-bromo-3,6,9-triazatricyclo[4.3.0.03,8]nona-1,8-diene
PubChem CID175007896
Molecular FormulaC6H6BrN3
Molecular Weight200.04 g/mol
Exact Mass198.97
IUPAC Name2-bromo-3,6,9-triazatricyclo[4.3.0.03,8]nona-1,8-diene
SMILESBrc1c2nc3n1CCN2C3
InChIInChI=1S/C6H6BrN3/c7-5-6-8-4-3-9(6)1-2-10(4)5/h1-3H2
InChIKeyDFFHCHOFBBHIOA-UHFFFAOYSA-N
XLogP0.98
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.04
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dibromo-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine
CID 10356283
7-[5-bromo-3-(chloromethyl)-2-pyridinyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine
CID 63024548
3-bromo-7-(3-bromo-4-pyridinyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine
CID 167816563
7-(3-bromo-4-methyl-2-pyridinyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine
CID 106877064
1-[5-bromo-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-pyridinyl]-N-methylmethanamine
CID 63026864
4-(3-bromo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(trifluoromethyl)benzonitrile
CID 122483713
3-bromo-2-propan-2-yl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine
CID 83681530
5-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-ethylpyrimidin-2-amine
CID 80843997
7-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 155980112
4-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridin-3-ylquinazoline
CID 133327764
7-(6-bromo-8-fluoronaphthalen-1-yl)-2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 163405761
[7-(6-bromothieno[3,2-d]pyrimidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanamine;2,2,2-trifluoroacetic acid
CID 166328377

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,6,9-triazatricyclo[4.3.0.03,8]nona-1,8-diene?
The IUPAC name of 2-bromo-3,6,9-triazatricyclo[4.3.0.03,8]nona-1,8-diene (CID 175007896) is 2-bromo-3,6,9-triazatricyclo[4.3.0.03,8]nona-1,8-diene.
What is the SMILES notation for 2-bromo-3,6,9-triazatricyclo[4.3.0.03,8]nona-1,8-diene?
The canonical SMILES for 2-bromo-3,6,9-triazatricyclo[4.3.0.03,8]nona-1,8-diene is Brc1c2nc3n1CCN2C3.
What is the InChIKey of 2-bromo-3,6,9-triazatricyclo[4.3.0.03,8]nona-1,8-diene?
The InChIKey is DFFHCHOFBBHIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrN3/c7-5-6-8-4-3-9(6)1-2-10(4)5/h1-3H2.
What are the key properties of 2-bromo-3,6,9-triazatricyclo[4.3.0.03,8]nona-1,8-diene?
2-bromo-3,6,9-triazatricyclo[4.3.0.03,8]nona-1,8-diene has a molecular weight of 200.04 g/mol, XLogP of 0.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,6,9-triazatricyclo[4.3.0.03,8]nona-1,8-diene is sourced from PubChem (CID 175007896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).