methyl 2-(4-hydroxyanilino)-2-oxoacetate

C9H9NO4 — CID 66749409

IUPACmethyl 2-(4-hydroxyanilino)-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C9H9NO4/c1-14-9(13)8(12)10-6-2-4-7(11)5-3-6/h2-5,11H,1H3,(H,10,12)
InChIKeyFDSNPGHQTLOUJK-UHFFFAOYSA-N
MW195.17 g/mol
LogP0.50
Rot. Bonds1

About methyl 2-(4-hydroxyanilino)-2-oxoacetate

methyl 2-(4-hydroxyanilino)-2-oxoacetate (PubChem CID 66749409) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is methyl 2-(4-hydroxyanilino)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(4-hydroxyanilino)-2-oxoacetate
PubChem CID66749409
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Namemethyl 2-(4-hydroxyanilino)-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C9H9NO4/c1-14-9(13)8(12)10-6-2-4-7(11)5-3-6/h2-5,11H,1H3,(H,10,12)
InChIKeyFDSNPGHQTLOUJK-UHFFFAOYSA-N
XLogP0.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-hydroxyanilino)-2-oxoacetate?
The IUPAC name of methyl 2-(4-hydroxyanilino)-2-oxoacetate (CID 66749409) is methyl 2-(4-hydroxyanilino)-2-oxoacetate.
What is the SMILES notation for methyl 2-(4-hydroxyanilino)-2-oxoacetate?
The canonical SMILES for methyl 2-(4-hydroxyanilino)-2-oxoacetate is COC(=O)C(=O)Nc1ccc(O)cc1.
What is the InChIKey of methyl 2-(4-hydroxyanilino)-2-oxoacetate?
The InChIKey is FDSNPGHQTLOUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c1-14-9(13)8(12)10-6-2-4-7(11)5-3-6/h2-5,11H,1H3,(H,10,12).
What are the key properties of methyl 2-(4-hydroxyanilino)-2-oxoacetate?
methyl 2-(4-hydroxyanilino)-2-oxoacetate has a molecular weight of 195.17 g/mol, XLogP of 0.50, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-hydroxyanilino)-2-oxoacetate is sourced from PubChem (CID 66749409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).