3-(4-bromophenyl)-1,2,3-benzotriazin-4-one

C13H8BrN3O — CID 593390

IUPAC3-(4-bromophenyl)-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1-c1ccc(Br)cc1
InChIInChI=1S/C13H8BrN3O/c14-9-5-7-10(8-6-9)17-13(18)11-3-1-2-4-12(11)15-16-17/h1-8H
InChIKeyCXBNGMLYZXDWOG-UHFFFAOYSA-N
MW302.13 g/mol
LogP2.54
Rot. Bonds1

About 3-(4-bromophenyl)-1,2,3-benzotriazin-4-one

3-(4-bromophenyl)-1,2,3-benzotriazin-4-one (PubChem CID 593390) has the molecular formula C13H8BrN3O and a molecular weight of 302.13 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-1,2,3-benzotriazin-4-one
PubChem CID593390
Molecular FormulaC13H8BrN3O
Molecular Weight302.13 g/mol
Exact Mass300.99
IUPAC Name3-(4-bromophenyl)-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1-c1ccc(Br)cc1
InChIInChI=1S/C13H8BrN3O/c14-9-5-7-10(8-6-9)17-13(18)11-3-1-2-4-12(11)15-16-17/h1-8H
InChIKeyCXBNGMLYZXDWOG-UHFFFAOYSA-N
XLogP2.54
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Benzamide, N-(4-bromophenyl)-
CID 101357
3-Benzyl-1,2,3-benzotriazin-4(3H)-one
CID 610564
3-(4-Bromophenyl)-2-methyl-3,4-dihydroquinazolin-4-one
CID 63377
3-Phenyl-1,2,3-benzotriazin-4(3H)-one
CID 273219
4(3H)-Quinazolinone, 6-bromo-2-methyl-3-phenyl-
CID 63729
3-(3,4-Dimethylphenyl)-1,2,3-benzotriazin-4-one
CID 291819
5-Bromo-2-{[(2)-3-phenylprop-2-enoyl]amino}benzamide
CID 53329234
3-(4-bromobenzyl)-1,2,3-benzotriazin-4(3H)-one
CID 1251346
N-(3-bromophenyl)-2-(cyclohexanecarbonylamino)benzamide
CID 56593333
3-(4-Bromophenyl)-8-methylquinazolin-4-one
CID 155565354
9-Bromo-1,13-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2(6),7(12),8,10,15,17,19-heptaene-5,14-dione
CID 156018010
2-[(2-bromobenzoyl)amino]-N-phenylbenzamide
CID 2070974

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-(4-bromophenyl)-1,2,3-benzotriazin-4-one (CID 593390) is 3-(4-bromophenyl)-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-(4-bromophenyl)-1,2,3-benzotriazin-4-one is O=c1c2ccccc2nnn1-c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-1,2,3-benzotriazin-4-one?
The InChIKey is CXBNGMLYZXDWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3O/c14-9-5-7-10(8-6-9)17-13(18)11-3-1-2-4-12(11)15-16-17/h1-8H.
What are the key properties of 3-(4-bromophenyl)-1,2,3-benzotriazin-4-one?
3-(4-bromophenyl)-1,2,3-benzotriazin-4-one has a molecular weight of 302.13 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 593390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).