methyl 2-[(E)-2-cyano-1-pyridin-4-ylethenoxy]acetate

C11H10N2O3 — CID 166732439

IUPACmethyl 2-[(E)-2-cyano-1-pyridin-4-ylethenoxy]acetate
SMILESCOC(=O)CO/C(=C/C#N)c1ccncc1
InChIInChI=1S/C11H10N2O3/c1-15-11(14)8-16-10(2-5-12)9-3-6-13-7-4-9/h2-4,6-7H,8H2,1H3/b10-2+
InChIKeyXBYQWWVKAFIYJP-WTDSWWLTSA-N
MW218.21 g/mol
LogP1.14
Rot. Bonds4

About methyl 2-[(E)-2-cyano-1-pyridin-4-ylethenoxy]acetate

methyl 2-[(E)-2-cyano-1-pyridin-4-ylethenoxy]acetate (PubChem CID 166732439) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is methyl 2-[(E)-2-cyano-1-pyridin-4-ylethenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[(E)-2-cyano-1-pyridin-4-ylethenoxy]acetate
PubChem CID166732439
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Namemethyl 2-[(E)-2-cyano-1-pyridin-4-ylethenoxy]acetate
SMILESCOC(=O)CO/C(=C/C#N)c1ccncc1
InChIInChI=1S/C11H10N2O3/c1-15-11(14)8-16-10(2-5-12)9-3-6-13-7-4-9/h2-4,6-7H,8H2,1H3/b10-2+
InChIKeyXBYQWWVKAFIYJP-WTDSWWLTSA-N
XLogP1.14
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-pyridin-4-yloxyacetate
CID 90026078
3-pyridin-4-ylbut-2-enenitrile
CID 76913842
3-ethoxy-3-phenylprop-2-enenitrile
CID 86091715
(2-methoxy-2-oxoethyl) 4-cyanatobenzoate
CID 58566933
(Z)-3-(3,4-dimethoxyphenyl)-3-pyridin-4-ylprop-2-enenitrile
CID 15908328
pyridine-4-carbohydrazide;trihydrate;hydrochloride
CID 67630424
methyl 3-hydroxy-2-(pyridine-4-carbonylamino)propanoate
CID 43407026
methyl 3-pyridin-4-ylpropanoate
CID 3704115
CID 172688243
CID 172688243
(E)-3-amino-3-(pyridin-4-ylamino)prop-2-enenitrile
CID 163879883
2-(pyridine-4-carbonyl)butanenitrile
CID 43670500
methyl (Z)-4-hydroxy-2-oxo-4-pyridin-4-ylbut-3-enoate
CID 59314565

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-cyano-1-pyridin-4-ylethenoxy]acetate?
The IUPAC name of methyl 2-[(E)-2-cyano-1-pyridin-4-ylethenoxy]acetate (CID 166732439) is methyl 2-[(E)-2-cyano-1-pyridin-4-ylethenoxy]acetate.
What is the SMILES notation for methyl 2-[(E)-2-cyano-1-pyridin-4-ylethenoxy]acetate?
The canonical SMILES for methyl 2-[(E)-2-cyano-1-pyridin-4-ylethenoxy]acetate is COC(=O)CO/C(=C/C#N)c1ccncc1.
What is the InChIKey of methyl 2-[(E)-2-cyano-1-pyridin-4-ylethenoxy]acetate?
The InChIKey is XBYQWWVKAFIYJP-WTDSWWLTSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-15-11(14)8-16-10(2-5-12)9-3-6-13-7-4-9/h2-4,6-7H,8H2,1H3/b10-2+.
What are the key properties of methyl 2-[(E)-2-cyano-1-pyridin-4-ylethenoxy]acetate?
methyl 2-[(E)-2-cyano-1-pyridin-4-ylethenoxy]acetate has a molecular weight of 218.21 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-2-cyano-1-pyridin-4-ylethenoxy]acetate is sourced from PubChem (CID 166732439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).