4-anilino-3,4-dioxobutanoic acid

C10H9NO4 — CID 67355795

IUPAC4-anilino-3,4-dioxobutanoic acid
SMILESO=C(O)CC(=O)C(=O)Nc1ccccc1
InChIInChI=1S/C10H9NO4/c12-8(6-9(13)14)10(15)11-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,15)(H,13,14)
InChIKeyDTQLIRRPUKDHSS-UHFFFAOYSA-N
MW207.19 g/mol
LogP0.67
Rot. Bonds4

About 4-anilino-3,4-dioxobutanoic acid

4-anilino-3,4-dioxobutanoic acid (PubChem CID 67355795) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is 4-anilino-3,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-anilino-3,4-dioxobutanoic acid
PubChem CID67355795
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name4-anilino-3,4-dioxobutanoic acid
SMILESO=C(O)CC(=O)C(=O)Nc1ccccc1
InChIInChI=1S/C10H9NO4/c12-8(6-9(13)14)10(15)11-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,15)(H,13,14)
InChIKeyDTQLIRRPUKDHSS-UHFFFAOYSA-N
XLogP0.67
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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3-anilino-4-oxobut-3-enoic acid
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4-methyl-2-methylidene-N-phenylpent-4-enamide
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N'-phenyl-N-propyloxamide
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N',N'-diethyl-N-phenyloxamide
CID 14925038
N,N',N'-triphenyloxamide
CID 54357836
sodium anilino(oxo)methanesulfonate
CID 88638376
(Z)-2-ethyl-3-iodo-N-phenylpent-2-enamide
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(Z)-2-fluoro-4-hydroxy-N-phenylbut-2-enamide
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Frequently Asked Questions

What is the IUPAC name of 4-anilino-3,4-dioxobutanoic acid?
The IUPAC name of 4-anilino-3,4-dioxobutanoic acid (CID 67355795) is 4-anilino-3,4-dioxobutanoic acid.
What is the SMILES notation for 4-anilino-3,4-dioxobutanoic acid?
The canonical SMILES for 4-anilino-3,4-dioxobutanoic acid is O=C(O)CC(=O)C(=O)Nc1ccccc1.
What is the InChIKey of 4-anilino-3,4-dioxobutanoic acid?
The InChIKey is DTQLIRRPUKDHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c12-8(6-9(13)14)10(15)11-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,15)(H,13,14).
What are the key properties of 4-anilino-3,4-dioxobutanoic acid?
4-anilino-3,4-dioxobutanoic acid has a molecular weight of 207.19 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-3,4-dioxobutanoic acid is sourced from PubChem (CID 67355795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).