3-hydroxy-4-(4-hydroxyanilino)-4-oxobutanoic acid

C10H11NO5 — CID 174887114

IUPAC3-hydroxy-4-(4-hydroxyanilino)-4-oxobutanoic acid
SMILESO=C(O)CC(O)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C10H11NO5/c12-7-3-1-6(2-4-7)11-10(16)8(13)5-9(14)15/h1-4,8,12-13H,5H2,(H,11,16)(H,14,15)
InChIKeyZQYONPQFASTNCW-UHFFFAOYSA-N
MW225.20 g/mol
LogP0.17
Rot. Bonds4

About 3-hydroxy-4-(4-hydroxyanilino)-4-oxobutanoic acid

3-hydroxy-4-(4-hydroxyanilino)-4-oxobutanoic acid (PubChem CID 174887114) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is 3-hydroxy-4-(4-hydroxyanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(4-hydroxyanilino)-4-oxobutanoic acid
PubChem CID174887114
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name3-hydroxy-4-(4-hydroxyanilino)-4-oxobutanoic acid
SMILESO=C(O)CC(O)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C10H11NO5/c12-7-3-1-6(2-4-7)11-10(16)8(13)5-9(14)15/h1-4,8,12-13H,5H2,(H,11,16)(H,14,15)
InChIKeyZQYONPQFASTNCW-UHFFFAOYSA-N
XLogP0.17
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(4-hydroxyanilino)-4-oxobutanoic acid?
The IUPAC name of 3-hydroxy-4-(4-hydroxyanilino)-4-oxobutanoic acid (CID 174887114) is 3-hydroxy-4-(4-hydroxyanilino)-4-oxobutanoic acid.
What is the SMILES notation for 3-hydroxy-4-(4-hydroxyanilino)-4-oxobutanoic acid?
The canonical SMILES for 3-hydroxy-4-(4-hydroxyanilino)-4-oxobutanoic acid is O=C(O)CC(O)C(=O)Nc1ccc(O)cc1.
What is the InChIKey of 3-hydroxy-4-(4-hydroxyanilino)-4-oxobutanoic acid?
The InChIKey is ZQYONPQFASTNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c12-7-3-1-6(2-4-7)11-10(16)8(13)5-9(14)15/h1-4,8,12-13H,5H2,(H,11,16)(H,14,15).
What are the key properties of 3-hydroxy-4-(4-hydroxyanilino)-4-oxobutanoic acid?
3-hydroxy-4-(4-hydroxyanilino)-4-oxobutanoic acid has a molecular weight of 225.20 g/mol, XLogP of 0.17, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(4-hydroxyanilino)-4-oxobutanoic acid is sourced from PubChem (CID 174887114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).