(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3,5-dibromo-2-hydroxybenzoate

C15H9Br2N3O4 — CID 2344436

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3,5-dibromo-2-hydroxybenzoate
SMILESO=C(OCn1nnc2ccccc2c1=O)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C15H9Br2N3O4/c16-8-5-10(13(21)11(17)6-8)15(23)24-7-20-14(22)9-3-1-2-4-12(9)18-19-20/h1-6,21H,7H2
InChIKeyIOVSVIICFRFUGQ-UHFFFAOYSA-N
MW455.06 g/mol
LogP2.84
Rot. Bonds3

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3,5-dibromo-2-hydroxybenzoate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3,5-dibromo-2-hydroxybenzoate (PubChem CID 2344436) has the molecular formula C15H9Br2N3O4 and a molecular weight of 455.06 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3,5-dibromo-2-hydroxybenzoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3,5-dibromo-2-hydroxybenzoate
PubChem CID2344436
Molecular FormulaC15H9Br2N3O4
Molecular Weight455.06 g/mol
Exact Mass452.90
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3,5-dibromo-2-hydroxybenzoate
SMILESO=C(OCn1nnc2ccccc2c1=O)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C15H9Br2N3O4/c16-8-5-10(13(21)11(17)6-8)15(23)24-7-20-14(22)9-3-1-2-4-12(9)18-19-20/h1-6,21H,7H2
InChIKeyIOVSVIICFRFUGQ-UHFFFAOYSA-N
XLogP2.84
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.06
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3,5-dibromo-2-hydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 2559101
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
CID 694208
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-chloroquinoline-4-carboxylate
CID 9009940
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-phenylbenzoate
CID 7554658
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2367823
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-propan-2-yloxybenzoate
CID 866910
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-benzothiazole-6-carboxylate
CID 2597298
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chlorothiophene-2-carboxylate
CID 8024645
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 6-chloropyridine-3-carboxylate
CID 2636773
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2378060
(4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate
CID 23770829

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3,5-dibromo-2-hydroxybenzoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3,5-dibromo-2-hydroxybenzoate (CID 2344436) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3,5-dibromo-2-hydroxybenzoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3,5-dibromo-2-hydroxybenzoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3,5-dibromo-2-hydroxybenzoate is O=C(OCn1nnc2ccccc2c1=O)c1cc(Br)cc(Br)c1O.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3,5-dibromo-2-hydroxybenzoate?
The InChIKey is IOVSVIICFRFUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Br2N3O4/c16-8-5-10(13(21)11(17)6-8)15(23)24-7-20-14(22)9-3-1-2-4-12(9)18-19-20/h1-6,21H,7H2.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3,5-dibromo-2-hydroxybenzoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3,5-dibromo-2-hydroxybenzoate has a molecular weight of 455.06 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3,5-dibromo-2-hydroxybenzoate is sourced from PubChem (CID 2344436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).