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

C21H16IN3O3 — CID 5230003

IUPAC[4-[(2-methylbenzoyl)diazenyl]anilino] 2-iodobenzoate
SMILESCc1ccccc1C(=O)/N=N/c1ccc(NOC(=O)c2ccccc2I)cc1
InChIInChI=1S/C21H16IN3O3/c1-14-6-2-3-7-17(14)20(26)24-23-15-10-12-16(13-11-15)25-28-21(27)18-8-4-5-9-19(18)22/h2-13,25H,1H3/b24-23+
InChIKeyAEOJDFVNMOWALZ-WCWDXBQESA-N
MW485.28 g/mol
LogP5.71
Rot. Bonds5

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

[4-[(2-methylbenzoyl)diazenyl]anilino] 2-iodobenzoate (PubChem CID 5230003) has the molecular formula C21H16IN3O3 and a molecular weight of 485.28 g/mol. Its IUPAC name is [4-[(2-methylbenzoyl)diazenyl]anilino] 2-iodobenzoate.

Molecular Properties

Compound Name[4-[(2-methylbenzoyl)diazenyl]anilino] 2-iodobenzoate
PubChem CID5230003
Molecular FormulaC21H16IN3O3
Molecular Weight485.28 g/mol
Exact Mass485.02
IUPAC Name[4-[(2-methylbenzoyl)diazenyl]anilino] 2-iodobenzoate
SMILESCc1ccccc1C(=O)/N=N/c1ccc(NOC(=O)c2ccccc2I)cc1
InChIInChI=1S/C21H16IN3O3/c1-14-6-2-3-7-17(14)20(26)24-23-15-10-12-16(13-11-15)25-28-21(27)18-8-4-5-9-19(18)22/h2-13,25H,1H3/b24-23+
InChIKeyAEOJDFVNMOWALZ-WCWDXBQESA-N
XLogP5.71
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.28
LogP ≤ 55.71
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'}

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Related Compounds

[4-[(2-chlorobenzoyl)diazenyl]anilino] 3-chlorobenzoate
CID 5230644
[4-[(2-chlorobenzoyl)diazenyl]anilino] naphthalene-2-carboxylate
CID 5230810
[4-[(2-bromobenzoyl)diazenyl]anilino] (E)-3-phenylprop-2-enoate
CID 6178075
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-iodobenzoate
CID 2509700
[4-[(3-nitrobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
CID 4659595
nitroso 2-methylbenzoate
CID 175187431
(2-iodobenzoyl)oxyboronic acid
CID 134957148
[(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-iodobenzoate
CID 5253994
bromo 2-methylbenzoate
CID 67185739
ethane;methane;methyl 2-methylbenzoate
CID 168902289
benzamido 2-methylbenzoate
CID 5260358
N-(4-iodo-3,5-dimethylphenyl)-2-methylbenzamide
CID 17274184

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylbenzoyl)diazenyl]anilino] 2-iodobenzoate?
The IUPAC name of [4-[(2-methylbenzoyl)diazenyl]anilino] 2-iodobenzoate (CID 5230003) is [4-[(2-methylbenzoyl)diazenyl]anilino] 2-iodobenzoate.
What is the SMILES notation for [4-[(2-methylbenzoyl)diazenyl]anilino] 2-iodobenzoate?
The canonical SMILES for [4-[(2-methylbenzoyl)diazenyl]anilino] 2-iodobenzoate is Cc1ccccc1C(=O)/N=N/c1ccc(NOC(=O)c2ccccc2I)cc1.
What is the InChIKey of [4-[(2-methylbenzoyl)diazenyl]anilino] 2-iodobenzoate?
The InChIKey is AEOJDFVNMOWALZ-WCWDXBQESA-N. The full InChI is InChI=1S/C21H16IN3O3/c1-14-6-2-3-7-17(14)20(26)24-23-15-10-12-16(13-11-15)25-28-21(27)18-8-4-5-9-19(18)22/h2-13,25H,1H3/b24-23+.
What are the key properties of [4-[(2-methylbenzoyl)diazenyl]anilino] 2-iodobenzoate?
[4-[(2-methylbenzoyl)diazenyl]anilino] 2-iodobenzoate has a molecular weight of 485.28 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylbenzoyl)diazenyl]anilino] 2-iodobenzoate is sourced from PubChem (CID 5230003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).