[4-[(4-nitrobenzoyl)diazenyl]anilino] benzoate

C20H14N4O5 — CID 4659249

IUPAC[4-[(4-nitrobenzoyl)diazenyl]anilino] benzoate
SMILESO=C(/N=N/c1ccc(NOC(=O)c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H14N4O5/c25-19(14-6-12-18(13-7-14)24(27)28)22-21-16-8-10-17(11-9-16)23-29-20(26)15-4-2-1-3-5-15/h1-13,23H/b22-21+
InChIKeyXHZJAISUUQIKNZ-QURGRASLSA-N
MW390.36 g/mol
LogP4.70
Rot. Bonds6

About [4-[(4-nitrobenzoyl)diazenyl]anilino] benzoate

[4-[(4-nitrobenzoyl)diazenyl]anilino] benzoate (PubChem CID 4659249) has the molecular formula C20H14N4O5 and a molecular weight of 390.36 g/mol. Its IUPAC name is [4-[(4-nitrobenzoyl)diazenyl]anilino] benzoate.

Molecular Properties

Compound Name[4-[(4-nitrobenzoyl)diazenyl]anilino] benzoate
PubChem CID4659249
Molecular FormulaC20H14N4O5
Molecular Weight390.36 g/mol
Exact Mass390.10
IUPAC Name[4-[(4-nitrobenzoyl)diazenyl]anilino] benzoate
SMILESO=C(/N=N/c1ccc(NOC(=O)c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H14N4O5/c25-19(14-6-12-18(13-7-14)24(27)28)22-21-16-8-10-17(11-9-16)23-29-20(26)15-4-2-1-3-5-15/h1-13,23H/b22-21+
InChIKeyXHZJAISUUQIKNZ-QURGRASLSA-N
XLogP4.70
TPSA123.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 54.70
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'}

Analyze [4-[(4-nitrobenzoyl)diazenyl]anilino] benzoate 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-naphthalen-1-ylacetyl)diazenyl]anilino] 4-nitrobenzoate
CID 3534946
[4-[(3-nitrobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
CID 4659595
[4-[(2-bromobenzoyl)diazenyl]anilino] 2,4-dinitrobenzoate
CID 4659116
[4-[(2-chlorobenzoyl)diazenyl]anilino] 3-chlorobenzoate
CID 5230644
[4-[(4-chlorobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
CID 5230149
1-anilino-3-(4-nitrophenyl)iminothiourea
CID 4533380
[4-[(3-chlorobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
CID 5230468
(4-nitrophenyl)-phenyldiazene
CID 17222
(4-nitroanilino) carbonochloridate
CID 123545253
[4-[(3,5-dihydroxybenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
CID 5088307
4-anilinooxycarbonylbenzoic acid
CID 154089254
1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea
CID 3126804

Frequently Asked Questions

What is the IUPAC name of [4-[(4-nitrobenzoyl)diazenyl]anilino] benzoate?
The IUPAC name of [4-[(4-nitrobenzoyl)diazenyl]anilino] benzoate (CID 4659249) is [4-[(4-nitrobenzoyl)diazenyl]anilino] benzoate.
What is the SMILES notation for [4-[(4-nitrobenzoyl)diazenyl]anilino] benzoate?
The canonical SMILES for [4-[(4-nitrobenzoyl)diazenyl]anilino] benzoate is O=C(/N=N/c1ccc(NOC(=O)c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-[(4-nitrobenzoyl)diazenyl]anilino] benzoate?
The InChIKey is XHZJAISUUQIKNZ-QURGRASLSA-N. The full InChI is InChI=1S/C20H14N4O5/c25-19(14-6-12-18(13-7-14)24(27)28)22-21-16-8-10-17(11-9-16)23-29-20(26)15-4-2-1-3-5-15/h1-13,23H/b22-21+.
What are the key properties of [4-[(4-nitrobenzoyl)diazenyl]anilino] benzoate?
[4-[(4-nitrobenzoyl)diazenyl]anilino] benzoate has a molecular weight of 390.36 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-nitrobenzoyl)diazenyl]anilino] benzoate is sourced from PubChem (CID 4659249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).