ethyl 2-cyano-2-(2-methoxyphenyl)acetate

C12H13NO3 — CID 13432076

IUPACethyl 2-cyano-2-(2-methoxyphenyl)acetate
SMILESCCOC(=O)C(C#N)c1ccccc1OC
InChIInChI=1S/C12H13NO3/c1-3-16-12(14)10(8-13)9-6-4-5-7-11(9)15-2/h4-7,10H,3H2,1-2H3
InChIKeyQPSFODVKLJULPR-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.87
Rot. Bonds4

About ethyl 2-cyano-2-(2-methoxyphenyl)acetate

ethyl 2-cyano-2-(2-methoxyphenyl)acetate (PubChem CID 13432076) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethyl 2-cyano-2-(2-methoxyphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(2-methoxyphenyl)acetate
PubChem CID13432076
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Nameethyl 2-cyano-2-(2-methoxyphenyl)acetate
SMILESCCOC(=O)C(C#N)c1ccccc1OC
InChIInChI=1S/C12H13NO3/c1-3-16-12(14)10(8-13)9-6-4-5-7-11(9)15-2/h4-7,10H,3H2,1-2H3
InChIKeyQPSFODVKLJULPR-UHFFFAOYSA-N
XLogP1.87
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(2-methoxyphenyl)-3-oxopentanenitrile
CID 93260273
2-cyano-2-(2-methoxyphenyl)acetamide
CID 16762344
phenyl 2-cyano-2-(2-methoxyphenyl)acetate
CID 68736409
ethyl 2-cyano-2-naphthalen-1-ylacetate
CID 11031963
ethyl 3-cyano-3-(2-methoxyphenyl)propanoate
CID 112508157
2-(2-methoxyphenyl)-3-oxoundecanenitrile
CID 65426340
ethyl (2S)-2-cyano-2-[2-(trifluoromethyl)phenyl]acetate
CID 124572510
ethyl (2S)-2-(2-methoxyphenyl)propanoate
CID 129388209
ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
CID 6933994
ethyl 2-cyano-2-(4-methoxy-2-phenylmethoxyphenyl)acetate
CID 138968204
2-(2-methoxyphenyl)-3-oxo-4-phenylbutanenitrile
CID 174608687
ethyl 2-cyano-2-(2,3-dichlorophenyl)acetate
CID 19705040

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(2-methoxyphenyl)acetate?
The IUPAC name of ethyl 2-cyano-2-(2-methoxyphenyl)acetate (CID 13432076) is ethyl 2-cyano-2-(2-methoxyphenyl)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(2-methoxyphenyl)acetate?
The canonical SMILES for ethyl 2-cyano-2-(2-methoxyphenyl)acetate is CCOC(=O)C(C#N)c1ccccc1OC.
What is the InChIKey of ethyl 2-cyano-2-(2-methoxyphenyl)acetate?
The InChIKey is QPSFODVKLJULPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-16-12(14)10(8-13)9-6-4-5-7-11(9)15-2/h4-7,10H,3H2,1-2H3.
What are the key properties of ethyl 2-cyano-2-(2-methoxyphenyl)acetate?
ethyl 2-cyano-2-(2-methoxyphenyl)acetate has a molecular weight of 219.24 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(2-methoxyphenyl)acetate is sourced from PubChem (CID 13432076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).