5,7-dibromo-2-tert-butyl-1,2,4-benzotriazin-3-one

C11H11Br2N3O — CID 11199218

IUPAC5,7-dibromo-2-tert-butyl-1,2,4-benzotriazin-3-one
SMILESCC(C)(C)n1nc2cc(Br)cc(Br)c2nc1=O
InChIInChI=1S/C11H11Br2N3O/c1-11(2,3)16-10(17)14-9-7(13)4-6(12)5-8(9)15-16/h4-5H,1-3H3
InChIKeyFXARGYZDINKSMY-UHFFFAOYSA-N
MW361.04 g/mol
LogP3.07
Rot. Bonds

About 5,7-dibromo-2-tert-butyl-1,2,4-benzotriazin-3-one

5,7-dibromo-2-tert-butyl-1,2,4-benzotriazin-3-one (PubChem CID 11199218) has the molecular formula C11H11Br2N3O and a molecular weight of 361.04 g/mol. Its IUPAC name is 5,7-dibromo-2-tert-butyl-1,2,4-benzotriazin-3-one.

Molecular Properties

Compound Name5,7-dibromo-2-tert-butyl-1,2,4-benzotriazin-3-one
PubChem CID11199218
Molecular FormulaC11H11Br2N3O
Molecular Weight361.04 g/mol
Exact Mass358.93
IUPAC Name5,7-dibromo-2-tert-butyl-1,2,4-benzotriazin-3-one
SMILESCC(C)(C)n1nc2cc(Br)cc(Br)c2nc1=O
InChIInChI=1S/C11H11Br2N3O/c1-11(2,3)16-10(17)14-9-7(13)4-6(12)5-8(9)15-16/h4-5H,1-3H3
InChIKeyFXARGYZDINKSMY-UHFFFAOYSA-N
XLogP3.07
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.04
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-2-tert-butyl-1,2,4-benzotriazin-3-one?
The IUPAC name of 5,7-dibromo-2-tert-butyl-1,2,4-benzotriazin-3-one (CID 11199218) is 5,7-dibromo-2-tert-butyl-1,2,4-benzotriazin-3-one.
What is the SMILES notation for 5,7-dibromo-2-tert-butyl-1,2,4-benzotriazin-3-one?
The canonical SMILES for 5,7-dibromo-2-tert-butyl-1,2,4-benzotriazin-3-one is CC(C)(C)n1nc2cc(Br)cc(Br)c2nc1=O.
What is the InChIKey of 5,7-dibromo-2-tert-butyl-1,2,4-benzotriazin-3-one?
The InChIKey is FXARGYZDINKSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2N3O/c1-11(2,3)16-10(17)14-9-7(13)4-6(12)5-8(9)15-16/h4-5H,1-3H3.
What are the key properties of 5,7-dibromo-2-tert-butyl-1,2,4-benzotriazin-3-one?
5,7-dibromo-2-tert-butyl-1,2,4-benzotriazin-3-one has a molecular weight of 361.04 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-2-tert-butyl-1,2,4-benzotriazin-3-one is sourced from PubChem (CID 11199218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).