4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]benzoic acid

C17H15N3O4 — CID 87187557

IUPAC4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]benzoic acid
SMILESCC(=O)C(/N=N/c1ccc(C(=O)O)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C17H15N3O4/c1-11(21)15(16(22)18-13-5-3-2-4-6-13)20-19-14-9-7-12(8-10-14)17(23)24/h2-10,15H,1H3,(H,18,22)(H,23,24)/b20-19+
InChIKeyBWKJXBKXGCGSPT-FMQUCBEESA-N
MW325.32 g/mol
LogP3.06
Rot. Bonds6

About 4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]benzoic acid

4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]benzoic acid (PubChem CID 87187557) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]benzoic acid
PubChem CID87187557
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]benzoic acid
SMILESCC(=O)C(/N=N/c1ccc(C(=O)O)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C17H15N3O4/c1-11(21)15(16(22)18-13-5-3-2-4-6-13)20-19-14-9-7-12(8-10-14)17(23)24/h2-10,15H,1H3,(H,18,22)(H,23,24)/b20-19+
InChIKeyBWKJXBKXGCGSPT-FMQUCBEESA-N
XLogP3.06
TPSA108.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

ethane;nitromethane;3-oxo-N-phenyl-2-phenyldiazenylbutanamide
CID 90704054
5-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-sulfophenyl]benzenesulfonic acid
CID 56842487
(2R)-2-[[3-chloro-4-(diethylamino)phenyl]diazenyl]-3-oxo-N-phenylbutanamide
CID 99120067
4-chloro-3-[[1-[4-[[2-[[2-chloro-5-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide
CID 101374336
(2R)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide
CID 98047866
(2S)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide
CID 98047865
2-[[4-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxo-N-phenylbutanamide;ethane
CID 123842474
2-[(4-chlorophenyl)diazenyl]-1-phenylbutane-1,3-dione
CID 19448
(2S)-N-(4-chlorophenyl)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanamide
CID 98517907
4-(1-phenylethyldiazenyl)benzoic acid
CID 91596137
4-phenyldiazenylbenzoic acid
CID 15276
4-(2-oxopentan-3-yldiazenyl)benzoic acid
CID 90784555

Frequently Asked Questions

What is the IUPAC name of 4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]benzoic acid?
The IUPAC name of 4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]benzoic acid (CID 87187557) is 4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]benzoic acid.
What is the SMILES notation for 4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]benzoic acid?
The canonical SMILES for 4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]benzoic acid is CC(=O)C(/N=N/c1ccc(C(=O)O)cc1)C(=O)Nc1ccccc1.
What is the InChIKey of 4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]benzoic acid?
The InChIKey is BWKJXBKXGCGSPT-FMQUCBEESA-N. The full InChI is InChI=1S/C17H15N3O4/c1-11(21)15(16(22)18-13-5-3-2-4-6-13)20-19-14-9-7-12(8-10-14)17(23)24/h2-10,15H,1H3,(H,18,22)(H,23,24)/b20-19+.
What are the key properties of 4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]benzoic acid?
4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]benzoic acid has a molecular weight of 325.32 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]benzoic acid is sourced from PubChem (CID 87187557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).