3-benzyl-6-bromo-1,2,3-benzotriazin-4-one

C14H10BrN3O — CID 71379200

IUPAC3-benzyl-6-bromo-1,2,3-benzotriazin-4-one
SMILESO=c1c2cc(Br)ccc2nnn1Cc1ccccc1
InChIInChI=1S/C14H10BrN3O/c15-11-6-7-13-12(8-11)14(19)18(17-16-13)9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyZYNVLPXMDVHLBY-UHFFFAOYSA-N
MW316.16 g/mol
LogP2.60
Rot. Bonds2

About 3-benzyl-6-bromo-1,2,3-benzotriazin-4-one

3-benzyl-6-bromo-1,2,3-benzotriazin-4-one (PubChem CID 71379200) has the molecular formula C14H10BrN3O and a molecular weight of 316.16 g/mol. Its IUPAC name is 3-benzyl-6-bromo-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-benzyl-6-bromo-1,2,3-benzotriazin-4-one
PubChem CID71379200
Molecular FormulaC14H10BrN3O
Molecular Weight316.16 g/mol
Exact Mass315.00
IUPAC Name3-benzyl-6-bromo-1,2,3-benzotriazin-4-one
SMILESO=c1c2cc(Br)ccc2nnn1Cc1ccccc1
InChIInChI=1S/C14H10BrN3O/c15-11-6-7-13-12(8-11)14(19)18(17-16-13)9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyZYNVLPXMDVHLBY-UHFFFAOYSA-N
XLogP2.60
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-bromo-2-chlorophenyl)methyl]-1,2,3-benzotriazin-4-one
CID 48923577
6-bromo-3-[(5,7-dibromo-1-benzofuran-2-yl)methyl]-1,2,3-benzotriazin-4-one
CID 167079986
3-[(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 31649172
3-[(3-fluorophenyl)methyl]-1,2,3-benzotriazin-4-one
CID 2988728
methyl 3-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate
CID 1266769
3-benzyl-6-phenylthieno[3,2-d]triazin-4-one
CID 59595046
3-[(2-amino-4-pyridinyl)methyl]-1,2,3-benzotriazin-4-one
CID 62466522
3-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,2,3-benzotriazin-4-one
CID 63889226
3-benzyl-7-bromoquinazolin-4-one
CID 23158166
3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one
CID 113249592
2-(3-benzyl-6-bromo-4-oxoquinazolin-2-yl)sulfanyl-N,N-diethylacetamide
CID 2980769
6-chloro-3-(chloromethyl)-1,2,3-benzotriazin-4-one
CID 606627

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-bromo-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-benzyl-6-bromo-1,2,3-benzotriazin-4-one (CID 71379200) is 3-benzyl-6-bromo-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-benzyl-6-bromo-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-benzyl-6-bromo-1,2,3-benzotriazin-4-one is O=c1c2cc(Br)ccc2nnn1Cc1ccccc1.
What is the InChIKey of 3-benzyl-6-bromo-1,2,3-benzotriazin-4-one?
The InChIKey is ZYNVLPXMDVHLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O/c15-11-6-7-13-12(8-11)14(19)18(17-16-13)9-10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 3-benzyl-6-bromo-1,2,3-benzotriazin-4-one?
3-benzyl-6-bromo-1,2,3-benzotriazin-4-one has a molecular weight of 316.16 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-bromo-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 71379200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).