6-bromo-3-[(5,7-dibromo-1-benzofuran-2-yl)methyl]-1,2,3-benzotriazin-4-one

C16H8Br3N3O2 — CID 167079986

IUPAC6-bromo-3-[(5,7-dibromo-1-benzofuran-2-yl)methyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2cc(Br)ccc2nnn1Cc1cc2cc(Br)cc(Br)c2o1
InChIInChI=1S/C16H8Br3N3O2/c17-9-1-2-14-12(5-9)16(23)22(21-20-14)7-11-4-8-3-10(18)6-13(19)15(8)24-11/h1-6H,7H2
InChIKeyGVGIDWQPIVWFGS-UHFFFAOYSA-N
MW513.97 g/mol
LogP4.87
Rot. Bonds2

About 6-bromo-3-[(5,7-dibromo-1-benzofuran-2-yl)methyl]-1,2,3-benzotriazin-4-one

6-bromo-3-[(5,7-dibromo-1-benzofuran-2-yl)methyl]-1,2,3-benzotriazin-4-one (PubChem CID 167079986) has the molecular formula C16H8Br3N3O2 and a molecular weight of 513.97 g/mol. Its IUPAC name is 6-bromo-3-[(5,7-dibromo-1-benzofuran-2-yl)methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(5,7-dibromo-1-benzofuran-2-yl)methyl]-1,2,3-benzotriazin-4-one
PubChem CID167079986
Molecular FormulaC16H8Br3N3O2
Molecular Weight513.97 g/mol
Exact Mass510.82
IUPAC Name6-bromo-3-[(5,7-dibromo-1-benzofuran-2-yl)methyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2cc(Br)ccc2nnn1Cc1cc2cc(Br)cc(Br)c2o1
InChIInChI=1S/C16H8Br3N3O2/c17-9-1-2-14-12(5-9)16(23)22(21-20-14)7-11-4-8-3-10(18)6-13(19)15(8)24-11/h1-6H,7H2
InChIKeyGVGIDWQPIVWFGS-UHFFFAOYSA-N
XLogP4.87
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.97
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(5,7-dibromo-1-benzofuran-2-yl)methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 6-bromo-3-[(5,7-dibromo-1-benzofuran-2-yl)methyl]-1,2,3-benzotriazin-4-one (CID 167079986) is 6-bromo-3-[(5,7-dibromo-1-benzofuran-2-yl)methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 6-bromo-3-[(5,7-dibromo-1-benzofuran-2-yl)methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 6-bromo-3-[(5,7-dibromo-1-benzofuran-2-yl)methyl]-1,2,3-benzotriazin-4-one is O=c1c2cc(Br)ccc2nnn1Cc1cc2cc(Br)cc(Br)c2o1.
What is the InChIKey of 6-bromo-3-[(5,7-dibromo-1-benzofuran-2-yl)methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is GVGIDWQPIVWFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Br3N3O2/c17-9-1-2-14-12(5-9)16(23)22(21-20-14)7-11-4-8-3-10(18)6-13(19)15(8)24-11/h1-6H,7H2.
What are the key properties of 6-bromo-3-[(5,7-dibromo-1-benzofuran-2-yl)methyl]-1,2,3-benzotriazin-4-one?
6-bromo-3-[(5,7-dibromo-1-benzofuran-2-yl)methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 513.97 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(5,7-dibromo-1-benzofuran-2-yl)methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 167079986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).