dimethyl (E)-2-(6-cyano-3-hydroxy-2-methylanilino)but-2-enedioate

C14H14N2O5 — CID 168567377

IUPACdimethyl (E)-2-(6-cyano-3-hydroxy-2-methylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(C#N)ccc(O)c1C)C(=O)OC
InChIInChI=1S/C14H14N2O5/c1-8-11(17)5-4-9(7-15)13(8)16-10(14(19)21-3)6-12(18)20-2/h4-6,16-17H,1-3H3/b10-6+
InChIKeyUGXILYJFPOVFMU-UXBLZVDNSA-N
MW290.28 g/mol
LogP1.21
Rot. Bonds4

About dimethyl (E)-2-(6-cyano-3-hydroxy-2-methylanilino)but-2-enedioate

dimethyl (E)-2-(6-cyano-3-hydroxy-2-methylanilino)but-2-enedioate (PubChem CID 168567377) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is dimethyl (E)-2-(6-cyano-3-hydroxy-2-methylanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(6-cyano-3-hydroxy-2-methylanilino)but-2-enedioate
PubChem CID168567377
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Namedimethyl (E)-2-(6-cyano-3-hydroxy-2-methylanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1c(C#N)ccc(O)c1C)C(=O)OC
InChIInChI=1S/C14H14N2O5/c1-8-11(17)5-4-9(7-15)13(8)16-10(14(19)21-3)6-12(18)20-2/h4-6,16-17H,1-3H3/b10-6+
InChIKeyUGXILYJFPOVFMU-UXBLZVDNSA-N
XLogP1.21
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(6-cyano-3-hydroxy-2-methylanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(6-cyano-3-hydroxy-2-methylanilino)but-2-enedioate (CID 168567377) is dimethyl (E)-2-(6-cyano-3-hydroxy-2-methylanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(6-cyano-3-hydroxy-2-methylanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(6-cyano-3-hydroxy-2-methylanilino)but-2-enedioate is COC(=O)/C=C(/Nc1c(C#N)ccc(O)c1C)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(6-cyano-3-hydroxy-2-methylanilino)but-2-enedioate?
The InChIKey is UGXILYJFPOVFMU-UXBLZVDNSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-8-11(17)5-4-9(7-15)13(8)16-10(14(19)21-3)6-12(18)20-2/h4-6,16-17H,1-3H3/b10-6+.
What are the key properties of dimethyl (E)-2-(6-cyano-3-hydroxy-2-methylanilino)but-2-enedioate?
dimethyl (E)-2-(6-cyano-3-hydroxy-2-methylanilino)but-2-enedioate has a molecular weight of 290.28 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(6-cyano-3-hydroxy-2-methylanilino)but-2-enedioate is sourced from PubChem (CID 168567377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).