ethyl 2-(4-cyano-2-hydroxyanilino)-2-oxoacetate

C11H10N2O4 — CID 154157486

IUPACethyl 2-(4-cyano-2-hydroxyanilino)-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc(C#N)cc1O
InChIInChI=1S/C11H10N2O4/c1-2-17-11(16)10(15)13-8-4-3-7(6-12)5-9(8)14/h3-5,14H,2H2,1H3,(H,13,15)
InChIKeyNDIVTJDYLROPKD-UHFFFAOYSA-N
MW234.21 g/mol
LogP0.77
Rot. Bonds2

About ethyl 2-(4-cyano-2-hydroxyanilino)-2-oxoacetate

ethyl 2-(4-cyano-2-hydroxyanilino)-2-oxoacetate (PubChem CID 154157486) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is ethyl 2-(4-cyano-2-hydroxyanilino)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(4-cyano-2-hydroxyanilino)-2-oxoacetate
PubChem CID154157486
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Nameethyl 2-(4-cyano-2-hydroxyanilino)-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc(C#N)cc1O
InChIInChI=1S/C11H10N2O4/c1-2-17-11(16)10(15)13-8-4-3-7(6-12)5-9(8)14/h3-5,14H,2H2,1H3,(H,13,15)
InChIKeyNDIVTJDYLROPKD-UHFFFAOYSA-N
XLogP0.77
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(5-cyano-2-methylanilino)-2-oxoacetate
CID 112617117
N-(4-cyano-2-hydroxyphenyl)-2,2-dimethylbutanamide
CID 58716032
ethyl 2-(2,5-dihydroxyanilino)-2-oxoacetate
CID 12803557
ethyl 2-[2-cyano-5-(dimethylamino)anilino]-2-oxoacetate
CID 12715741
ethyl 2-(5-fluoro-2-hydroxyanilino)-2-oxoacetate
CID 12803552
ethane;ethyl 2-(4-cyano-2-hydroxyphenyl)acetate
CID 156725106
ethyl 2-[(5-cyano-2-methylanilino)methyl]prop-2-enoate
CID 103248505
3,4-bis[(2-ethoxy-2-oxoacetyl)amino]benzoic acid
CID 23451570
ethyl 2-[(2-bromo-4-cyanoanilino)methyl]prop-2-enoate
CID 107791389
ethyl N-[4-cyano-2-(trifluoromethyl)phenyl]carbamate
CID 64591088
ethyl 2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoacetate
CID 129246974
(Z)-3-(2-bromo-4-cyanoanilino)-2-ethoxycarbonylprop-2-enoic acid
CID 70223425

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyano-2-hydroxyanilino)-2-oxoacetate?
The IUPAC name of ethyl 2-(4-cyano-2-hydroxyanilino)-2-oxoacetate (CID 154157486) is ethyl 2-(4-cyano-2-hydroxyanilino)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(4-cyano-2-hydroxyanilino)-2-oxoacetate?
The canonical SMILES for ethyl 2-(4-cyano-2-hydroxyanilino)-2-oxoacetate is CCOC(=O)C(=O)Nc1ccc(C#N)cc1O.
What is the InChIKey of ethyl 2-(4-cyano-2-hydroxyanilino)-2-oxoacetate?
The InChIKey is NDIVTJDYLROPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c1-2-17-11(16)10(15)13-8-4-3-7(6-12)5-9(8)14/h3-5,14H,2H2,1H3,(H,13,15).
What are the key properties of ethyl 2-(4-cyano-2-hydroxyanilino)-2-oxoacetate?
ethyl 2-(4-cyano-2-hydroxyanilino)-2-oxoacetate has a molecular weight of 234.21 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyano-2-hydroxyanilino)-2-oxoacetate is sourced from PubChem (CID 154157486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).