ethyl 2-(3-cyano-2,6-dimethoxyphenyl)acetate

C13H15NO4 — CID 134655715

IUPACethyl 2-(3-cyano-2,6-dimethoxyphenyl)acetate
SMILESCCOC(=O)Cc1c(OC)ccc(C#N)c1OC
InChIInChI=1S/C13H15NO4/c1-4-18-12(15)7-10-11(16-2)6-5-9(8-14)13(10)17-3/h5-6H,4,7H2,1-3H3
InChIKeyMEKPBXCMKNJZPA-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.68
Rot. Bonds5

About ethyl 2-(3-cyano-2,6-dimethoxyphenyl)acetate

ethyl 2-(3-cyano-2,6-dimethoxyphenyl)acetate (PubChem CID 134655715) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is ethyl 2-(3-cyano-2,6-dimethoxyphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-cyano-2,6-dimethoxyphenyl)acetate
PubChem CID134655715
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Nameethyl 2-(3-cyano-2,6-dimethoxyphenyl)acetate
SMILESCCOC(=O)Cc1c(OC)ccc(C#N)c1OC
InChIInChI=1S/C13H15NO4/c1-4-18-12(15)7-10-11(16-2)6-5-9(8-14)13(10)17-3/h5-6H,4,7H2,1-3H3
InChIKeyMEKPBXCMKNJZPA-UHFFFAOYSA-N
XLogP1.68
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[3-cyano-2-(difluoromethyl)-6-methoxyphenyl]acetate
CID 134654469
ethyl 2-[3-cyano-2-methoxy-6-(trifluoromethyl)phenyl]acetate
CID 134655126
ethyl 2-(6-cyano-2-methoxy-3-sulfanylphenyl)acetate
CID 134654186
ethyl 2-(3-cyano-4-methoxyphenyl)acetate
CID 134652114
ethyl 2-(4-cyano-3-iodo-2-methoxyphenyl)acetate
CID 134655657
ethyl 2-(4-cyano-3-fluoro-2-methoxyphenyl)acetate
CID 134654754
ethyl 2-(4-cyano-2-ethyl-5-methoxyphenyl)acetate
CID 134614472
methyl 2-[2-(aminomethyl)-3-cyano-6-methoxyphenyl]acetate
CID 134640491
ethyl 2-(4-cyanonaphthalen-1-yl)acetate
CID 72942952
ethyl 2-(6-cyano-2,3-dihydroxyphenyl)acetate
CID 134654415
ethyl 2-(2-cyano-4-ethyl-5-methoxyphenyl)acetate
CID 134615010
ethyl 2-[3-cyano-2-(hydroxymethyl)-6-methylphenyl]acetate
CID 134614695

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyano-2,6-dimethoxyphenyl)acetate?
The IUPAC name of ethyl 2-(3-cyano-2,6-dimethoxyphenyl)acetate (CID 134655715) is ethyl 2-(3-cyano-2,6-dimethoxyphenyl)acetate.
What is the SMILES notation for ethyl 2-(3-cyano-2,6-dimethoxyphenyl)acetate?
The canonical SMILES for ethyl 2-(3-cyano-2,6-dimethoxyphenyl)acetate is CCOC(=O)Cc1c(OC)ccc(C#N)c1OC.
What is the InChIKey of ethyl 2-(3-cyano-2,6-dimethoxyphenyl)acetate?
The InChIKey is MEKPBXCMKNJZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-4-18-12(15)7-10-11(16-2)6-5-9(8-14)13(10)17-3/h5-6H,4,7H2,1-3H3.
What are the key properties of ethyl 2-(3-cyano-2,6-dimethoxyphenyl)acetate?
ethyl 2-(3-cyano-2,6-dimethoxyphenyl)acetate has a molecular weight of 249.27 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyano-2,6-dimethoxyphenyl)acetate is sourced from PubChem (CID 134655715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).