6-bromo-8H-1,2,3-benzotriazin-4-one

C7H4BrN3O — CID 57012449

IUPAC6-bromo-8H-1,2,3-benzotriazin-4-one
SMILESO=C1N=NN=C2CC=C(Br)C=C12
InChIInChI=1S/C7H4BrN3O/c8-4-1-2-6-5(3-4)7(12)10-11-9-6/h1,3H,2H2
InChIKeyYCOQIWRPKWYXFB-UHFFFAOYSA-N
MW226.03 g/mol
LogP1.94
Rot. Bonds

About 6-bromo-8H-1,2,3-benzotriazin-4-one

6-bromo-8H-1,2,3-benzotriazin-4-one (PubChem CID 57012449) has the molecular formula C7H4BrN3O and a molecular weight of 226.03 g/mol. Its IUPAC name is 6-bromo-8H-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name6-bromo-8H-1,2,3-benzotriazin-4-one
PubChem CID57012449
Molecular FormulaC7H4BrN3O
Molecular Weight226.03 g/mol
Exact Mass224.95
IUPAC Name6-bromo-8H-1,2,3-benzotriazin-4-one
SMILESO=C1N=NN=C2CC=C(Br)C=C12
InChIInChI=1S/C7H4BrN3O/c8-4-1-2-6-5(3-4)7(12)10-11-9-6/h1,3H,2H2
InChIKeyYCOQIWRPKWYXFB-UHFFFAOYSA-N
XLogP1.94
TPSA54.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.03
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-Diazocyclohexa-1,3-diene-1-carboxamide
CID 88799550
6-bromo-8H-quinazolin-4-one
CID 91607100
5-Diazocyclohexa-1,3-diene-1-carboxamide
CID 176375509

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8H-1,2,3-benzotriazin-4-one?
The IUPAC name of 6-bromo-8H-1,2,3-benzotriazin-4-one (CID 57012449) is 6-bromo-8H-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 6-bromo-8H-1,2,3-benzotriazin-4-one?
The canonical SMILES for 6-bromo-8H-1,2,3-benzotriazin-4-one is O=C1N=NN=C2CC=C(Br)C=C12.
What is the InChIKey of 6-bromo-8H-1,2,3-benzotriazin-4-one?
The InChIKey is YCOQIWRPKWYXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrN3O/c8-4-1-2-6-5(3-4)7(12)10-11-9-6/h1,3H,2H2.
What are the key properties of 6-bromo-8H-1,2,3-benzotriazin-4-one?
6-bromo-8H-1,2,3-benzotriazin-4-one has a molecular weight of 226.03 g/mol, XLogP of 1.94, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8H-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 57012449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).