methyl 2-[2-(2-cyanoethenyl)phenoxy]acetate

C12H11NO3 — CID 169484517

IUPACmethyl 2-[2-(2-cyanoethenyl)phenoxy]acetate
SMILESCOC(=O)COc1ccccc1C=CC#N
InChIInChI=1S/C12H11NO3/c1-15-12(14)9-16-11-7-3-2-5-10(11)6-4-8-13/h2-7H,9H2,1H3
InChIKeyGSPJLFVJBVNMQE-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.78
Rot. Bonds4

About methyl 2-[2-(2-cyanoethenyl)phenoxy]acetate

methyl 2-[2-(2-cyanoethenyl)phenoxy]acetate (PubChem CID 169484517) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is methyl 2-[2-(2-cyanoethenyl)phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2-cyanoethenyl)phenoxy]acetate
PubChem CID169484517
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Namemethyl 2-[2-(2-cyanoethenyl)phenoxy]acetate
SMILESCOC(=O)COc1ccccc1C=CC#N
InChIInChI=1S/C12H11NO3/c1-15-12(14)9-16-11-7-3-2-5-10(11)6-4-8-13/h2-7H,9H2,1H3
InChIKeyGSPJLFVJBVNMQE-UHFFFAOYSA-N
XLogP1.78
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-formylphenoxy)acetate
CID 5151625
ethyl 3-[2-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 169481272
methyl 2-[2-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate
CID 71669942
methyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenoxy]acetate
CID 169468759
CID 58544147
CID 58544147
(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 6185484
methyl 2-(2-bromo-3-formylphenoxy)acetate
CID 59515358
methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]acetate
CID 71670011
2-(2-methoxy-2-oxoethoxy)benzoic acid
CID 11218054
(E)-3-[2-[(2-fluorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 6295779
3-[2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4661928
methyl 2-(2-carbamoylphenoxy)acetate
CID 2772027

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-cyanoethenyl)phenoxy]acetate?
The IUPAC name of methyl 2-[2-(2-cyanoethenyl)phenoxy]acetate (CID 169484517) is methyl 2-[2-(2-cyanoethenyl)phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-(2-cyanoethenyl)phenoxy]acetate?
The canonical SMILES for methyl 2-[2-(2-cyanoethenyl)phenoxy]acetate is COC(=O)COc1ccccc1C=CC#N.
What is the InChIKey of methyl 2-[2-(2-cyanoethenyl)phenoxy]acetate?
The InChIKey is GSPJLFVJBVNMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-15-12(14)9-16-11-7-3-2-5-10(11)6-4-8-13/h2-7H,9H2,1H3.
What are the key properties of methyl 2-[2-(2-cyanoethenyl)phenoxy]acetate?
methyl 2-[2-(2-cyanoethenyl)phenoxy]acetate has a molecular weight of 217.22 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-cyanoethenyl)phenoxy]acetate is sourced from PubChem (CID 169484517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).