[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-nitrobenzoate

C21H16N4O5 — CID 9454763

IUPAC[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-nitrobenzoate
SMILESO=C(COC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C21H16N4O5/c26-20(14-30-21(27)18-8-4-5-9-19(18)25(28)29)22-15-10-12-17(13-11-15)24-23-16-6-2-1-3-7-16/h1-13H,14H2,(H,22,26)/b24-23+
InChIKeyHJIMDZXEKSUADQ-WCWDXBQESA-N
MW404.38 g/mol
LogP4.81
Rot. Bonds7

About [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-nitrobenzoate

[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-nitrobenzoate (PubChem CID 9454763) has the molecular formula C21H16N4O5 and a molecular weight of 404.38 g/mol. Its IUPAC name is [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-nitrobenzoate
PubChem CID9454763
Molecular FormulaC21H16N4O5
Molecular Weight404.38 g/mol
Exact Mass404.11
IUPAC Name[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-nitrobenzoate
SMILESO=C(COC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C21H16N4O5/c26-20(14-30-21(27)18-8-4-5-9-19(18)25(28)29)22-15-10-12-17(13-11-15)24-23-16-6-2-1-3-7-16/h1-13H,14H2,(H,22,26)/b24-23+
InChIKeyHJIMDZXEKSUADQ-WCWDXBQESA-N
XLogP4.81
TPSA123.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate
CID 2619648
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-nitrobenzoate
CID 8859744
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2619683
[2-(3-acetamidoanilino)-2-oxoethyl] 2-nitrobenzoate
CID 7864342
[2-(3-bromo-4-methylanilino)-2-oxoethyl] 2-nitrobenzoate
CID 9454754
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-nitrobenzoate
CID 7463573
(2-anilino-2-oxoethyl) 4-chloro-2-nitrobenzoate
CID 2504928
[2-(benzylamino)-2-oxoethyl] 2-nitrobenzoate
CID 2619575
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-chloro-5-sulfamoylbenzoate
CID 42985637
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 3-methoxynaphthalene-2-carboxylate
CID 4171404
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methyl-5-sulfamoylbenzoate
CID 42985631
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] thiophene-2-carboxylate
CID 4597016

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-nitrobenzoate?
The IUPAC name of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-nitrobenzoate (CID 9454763) is [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-nitrobenzoate is O=C(COC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-nitrobenzoate?
The InChIKey is HJIMDZXEKSUADQ-WCWDXBQESA-N. The full InChI is InChI=1S/C21H16N4O5/c26-20(14-30-21(27)18-8-4-5-9-19(18)25(28)29)22-15-10-12-17(13-11-15)24-23-16-6-2-1-3-7-16/h1-13H,14H2,(H,22,26)/b24-23+.
What are the key properties of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-nitrobenzoate?
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-nitrobenzoate has a molecular weight of 404.38 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-nitrobenzoate is sourced from PubChem (CID 9454763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).