ethyl 2-(2,5-dihydroxyanilino)-2-oxoacetate

C10H11NO5 — CID 12803557

IUPACethyl 2-(2,5-dihydroxyanilino)-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(O)ccc1O
InChIInChI=1S/C10H11NO5/c1-2-16-10(15)9(14)11-7-5-6(12)3-4-8(7)13/h3-5,12-13H,2H2,1H3,(H,11,14)
InChIKeyOFZNEEPBCMTFHR-UHFFFAOYSA-N
MW225.20 g/mol
LogP0.60
Rot. Bonds2

About ethyl 2-(2,5-dihydroxyanilino)-2-oxoacetate

ethyl 2-(2,5-dihydroxyanilino)-2-oxoacetate (PubChem CID 12803557) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is ethyl 2-(2,5-dihydroxyanilino)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(2,5-dihydroxyanilino)-2-oxoacetate
PubChem CID12803557
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Nameethyl 2-(2,5-dihydroxyanilino)-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(O)ccc1O
InChIInChI=1S/C10H11NO5/c1-2-16-10(15)9(14)11-7-5-6(12)3-4-8(7)13/h3-5,12-13H,2H2,1H3,(H,11,14)
InChIKeyOFZNEEPBCMTFHR-UHFFFAOYSA-N
XLogP0.60
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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 ethyl 2-(2,5-dihydroxyanilino)-2-oxoacetate?
The IUPAC name of ethyl 2-(2,5-dihydroxyanilino)-2-oxoacetate (CID 12803557) is ethyl 2-(2,5-dihydroxyanilino)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(2,5-dihydroxyanilino)-2-oxoacetate?
The canonical SMILES for ethyl 2-(2,5-dihydroxyanilino)-2-oxoacetate is CCOC(=O)C(=O)Nc1cc(O)ccc1O.
What is the InChIKey of ethyl 2-(2,5-dihydroxyanilino)-2-oxoacetate?
The InChIKey is OFZNEEPBCMTFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c1-2-16-10(15)9(14)11-7-5-6(12)3-4-8(7)13/h3-5,12-13H,2H2,1H3,(H,11,14).
What are the key properties of ethyl 2-(2,5-dihydroxyanilino)-2-oxoacetate?
ethyl 2-(2,5-dihydroxyanilino)-2-oxoacetate has a molecular weight of 225.20 g/mol, XLogP of 0.60, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-dihydroxyanilino)-2-oxoacetate is sourced from PubChem (CID 12803557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).