2,4-dihydroxy-N-[[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide

C17H16N4O6 — CID 4692567

IUPAC2,4-dihydroxy-N-[[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide
SMILESCC(CC(=O)Nc1cccc([N+](=O)[O-])c1)=NNC(=O)c1ccc(O)cc1O
InChIInChI=1S/C17H16N4O6/c1-10(19-20-17(25)14-6-5-13(22)9-15(14)23)7-16(24)18-11-3-2-4-12(8-11)21(26)27/h2-6,8-9,22-23H,7H2,1H3,(H,18,24)(H,20,25)
InChIKeyYCQPFFSGEPDNNI-UHFFFAOYSA-N
MW372.34 g/mol
LogP2.14
Rot. Bonds6

About 2,4-dihydroxy-N-[[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide

2,4-dihydroxy-N-[[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide (PubChem CID 4692567) has the molecular formula C17H16N4O6 and a molecular weight of 372.34 g/mol. Its IUPAC name is 2,4-dihydroxy-N-[[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name2,4-dihydroxy-N-[[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide
PubChem CID4692567
Molecular FormulaC17H16N4O6
Molecular Weight372.34 g/mol
Exact Mass372.11
IUPAC Name2,4-dihydroxy-N-[[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide
SMILESCC(CC(=O)Nc1cccc([N+](=O)[O-])c1)=NNC(=O)c1ccc(O)cc1O
InChIInChI=1S/C17H16N4O6/c1-10(19-20-17(25)14-6-5-13(22)9-15(14)23)7-16(24)18-11-3-2-4-12(8-11)21(26)27/h2-6,8-9,22-23H,7H2,1H3,(H,18,24)(H,20,25)
InChIKeyYCQPFFSGEPDNNI-UHFFFAOYSA-N
XLogP2.14
TPSA154.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

(3Z)-3-[(2-methoxyacetyl)hydrazinylidene]-N-(3-nitrophenyl)butanamide
CID 6167457
3-chloro-4-nitro-N-[(E)-[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 46501899
2,4-dihydroxy-N-[(Z)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide
CID 5372359
2-hydroxy-N-[(Z)-[4-(3-iodoanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 5371078
N-[(4-anilino-4-oxobutan-2-ylidene)amino]-2-hydroxybenzamide
CID 4287242
2,4-dihydroxy-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
CID 3948634
N-[(Z)-[4-(4-chloro-3-nitroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxybenzamide
CID 6246412
2-chloro-4-nitro-N-[[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide
CID 3974829
2,4-dihydroxy-N-[(E)-1-[5-methyl-2-(3-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 137031467
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
N-(3-nitrophenyl)-N'-[(E)-4-phenylbutan-2-ylideneamino]oxamide
CID 7308891

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-N-[[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide?
The IUPAC name of 2,4-dihydroxy-N-[[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide (CID 4692567) is 2,4-dihydroxy-N-[[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide.
What is the SMILES notation for 2,4-dihydroxy-N-[[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide?
The canonical SMILES for 2,4-dihydroxy-N-[[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide is CC(CC(=O)Nc1cccc([N+](=O)[O-])c1)=NNC(=O)c1ccc(O)cc1O.
What is the InChIKey of 2,4-dihydroxy-N-[[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide?
The InChIKey is YCQPFFSGEPDNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O6/c1-10(19-20-17(25)14-6-5-13(22)9-15(14)23)7-16(24)18-11-3-2-4-12(8-11)21(26)27/h2-6,8-9,22-23H,7H2,1H3,(H,18,24)(H,20,25).
What are the key properties of 2,4-dihydroxy-N-[[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide?
2,4-dihydroxy-N-[[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide has a molecular weight of 372.34 g/mol, XLogP of 2.14, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-N-[[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide is sourced from PubChem (CID 4692567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).