3-bromo-1,2,3-benzotriazin-4-one

C7H4BrN3O — CID 141391394

IUPAC3-bromo-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1Br
InChIInChI=1S/C7H4BrN3O/c8-11-7(12)5-3-1-2-4-6(5)9-10-11/h1-4H
InChIKeyUVPBOFMLRBUCFM-UHFFFAOYSA-N
MW226.03 g/mol
LogP0.95
Rot. Bonds

About 3-bromo-1,2,3-benzotriazin-4-one

3-bromo-1,2,3-benzotriazin-4-one (PubChem CID 141391394) has the molecular formula C7H4BrN3O and a molecular weight of 226.03 g/mol. Its IUPAC name is 3-bromo-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-bromo-1,2,3-benzotriazin-4-one
PubChem CID141391394
Molecular FormulaC7H4BrN3O
Molecular Weight226.03 g/mol
Exact Mass224.95
IUPAC Name3-bromo-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1Br
InChIInChI=1S/C7H4BrN3O/c8-11-7(12)5-3-1-2-4-6(5)9-10-11/h1-4H
InChIKeyUVPBOFMLRBUCFM-UHFFFAOYSA-N
XLogP0.95
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.03
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
3-(3-bromo-2,2-dimethylpropyl)-1,2,3-benzotriazin-4-one
CID 64995063
3-(1-amino-2-methylpropan-2-yl)-1,2,3-benzotriazin-4-one
CID 104523257
3-propan-2-yloxy-1,2,3-benzotriazin-4-one
CID 58235374
3-(4-propan-2-ylphenyl)-1,2,3-benzotriazin-4-one
CID 2806547
3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one
CID 71412255
(4-oxo-1,2,3-benzotriazin-3-yl) dihydrogen phosphate
CID 118622741
3-[bis(dimethylamino)methoxy]-1,2,3-benzotriazin-4-one
CID 66790593
3-(2-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one
CID 43589290
(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
CID 7061916
3-(3-oxobutan-2-yl)-1,2,3-benzotriazin-4-one
CID 170011258
3-(phenoxymethyl)-1,2,3-benzotriazin-4-one
CID 5300896

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-bromo-1,2,3-benzotriazin-4-one (CID 141391394) is 3-bromo-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-bromo-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-bromo-1,2,3-benzotriazin-4-one is O=c1c2ccccc2nnn1Br.
What is the InChIKey of 3-bromo-1,2,3-benzotriazin-4-one?
The InChIKey is UVPBOFMLRBUCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrN3O/c8-11-7(12)5-3-1-2-4-6(5)9-10-11/h1-4H.
What are the key properties of 3-bromo-1,2,3-benzotriazin-4-one?
3-bromo-1,2,3-benzotriazin-4-one has a molecular weight of 226.03 g/mol, XLogP of 0.95, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 141391394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).