[4-[(2-bromobenzoyl)diazenyl]anilino] 2-iodobenzoate

C20H13BrIN3O3 — CID 4659127

IUPAC[4-[(2-bromobenzoyl)diazenyl]anilino] 2-iodobenzoate
SMILESO=C(/N=N/c1ccc(NOC(=O)c2ccccc2I)cc1)c1ccccc1Br
InChIInChI=1S/C20H13BrIN3O3/c21-17-7-3-1-5-15(17)19(26)24-23-13-9-11-14(12-10-13)25-28-20(27)16-6-2-4-8-18(16)22/h1-12,25H/b24-23+
InChIKeyVHZQKUAAOMBEOH-WCWDXBQESA-N
MW550.15 g/mol
LogP6.16
Rot. Bonds5

About [4-[(2-bromobenzoyl)diazenyl]anilino] 2-iodobenzoate

[4-[(2-bromobenzoyl)diazenyl]anilino] 2-iodobenzoate (PubChem CID 4659127) has the molecular formula C20H13BrIN3O3 and a molecular weight of 550.15 g/mol. Its IUPAC name is [4-[(2-bromobenzoyl)diazenyl]anilino] 2-iodobenzoate.

Molecular Properties

Compound Name[4-[(2-bromobenzoyl)diazenyl]anilino] 2-iodobenzoate
PubChem CID4659127
Molecular FormulaC20H13BrIN3O3
Molecular Weight550.15 g/mol
Exact Mass548.92
IUPAC Name[4-[(2-bromobenzoyl)diazenyl]anilino] 2-iodobenzoate
SMILESO=C(/N=N/c1ccc(NOC(=O)c2ccccc2I)cc1)c1ccccc1Br
InChIInChI=1S/C20H13BrIN3O3/c21-17-7-3-1-5-15(17)19(26)24-23-13-9-11-14(12-10-13)25-28-20(27)16-6-2-4-8-18(16)22/h1-12,25H/b24-23+
InChIKeyVHZQKUAAOMBEOH-WCWDXBQESA-N
XLogP6.16
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.15
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-[(2-bromobenzoyl)diazenyl]anilino] 2-iodobenzoate 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-[(2-methylbenzoyl)diazenyl]anilino] 2-iodobenzoate
CID 5230003
[4-[(2-bromobenzoyl)diazenyl]anilino] 3-methoxybenzoate
CID 4659122
[4-[(2-bromobenzoyl)diazenyl]anilino] 2,4-dinitrobenzoate
CID 4659116
[4-[(2-bromobenzoyl)diazenyl]anilino] (E)-3-phenylprop-2-enoate
CID 6178075
[4-[(2-chlorobenzoyl)diazenyl]anilino] 3-chlorobenzoate
CID 5230644
(2-iodobenzoyl)oxyboronic acid
CID 134957148
[4-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 75087729
[4-[(3-nitrobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
CID 4659595
N-[(6-bromo-2-hydroxy-5-methyl-1H-indol-3-yl)imino]-2-iodobenzamide
CID 1072227
N-(3-bromo-4-hydroxyphenyl)-2-iodobenzamide
CID 5090164
2-bromo-N-[3-[(2-bromobenzoyl)amino]-4-phenyldiazenylphenyl]benzamide
CID 3642148
1-(2-bromophenyl)-2,2-dihydroxyethanone
CID 14046171

Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromobenzoyl)diazenyl]anilino] 2-iodobenzoate?
The IUPAC name of [4-[(2-bromobenzoyl)diazenyl]anilino] 2-iodobenzoate (CID 4659127) is [4-[(2-bromobenzoyl)diazenyl]anilino] 2-iodobenzoate.
What is the SMILES notation for [4-[(2-bromobenzoyl)diazenyl]anilino] 2-iodobenzoate?
The canonical SMILES for [4-[(2-bromobenzoyl)diazenyl]anilino] 2-iodobenzoate is O=C(/N=N/c1ccc(NOC(=O)c2ccccc2I)cc1)c1ccccc1Br.
What is the InChIKey of [4-[(2-bromobenzoyl)diazenyl]anilino] 2-iodobenzoate?
The InChIKey is VHZQKUAAOMBEOH-WCWDXBQESA-N. The full InChI is InChI=1S/C20H13BrIN3O3/c21-17-7-3-1-5-15(17)19(26)24-23-13-9-11-14(12-10-13)25-28-20(27)16-6-2-4-8-18(16)22/h1-12,25H/b24-23+.
What are the key properties of [4-[(2-bromobenzoyl)diazenyl]anilino] 2-iodobenzoate?
[4-[(2-bromobenzoyl)diazenyl]anilino] 2-iodobenzoate has a molecular weight of 550.15 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-bromobenzoyl)diazenyl]anilino] 2-iodobenzoate is sourced from PubChem (CID 4659127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).