ethyl 2-(3-cyano-2-hydroxy-4-methylphenyl)acetate

C12H13NO3 — CID 134632991

IUPACethyl 2-(3-cyano-2-hydroxy-4-methylphenyl)acetate
SMILESCCOC(=O)Cc1ccc(C)c(C#N)c1O
InChIInChI=1S/C12H13NO3/c1-3-16-11(14)6-9-5-4-8(2)10(7-13)12(9)15/h4-5,15H,3,6H2,1-2H3
InChIKeyPXWCXVBCTSWMIK-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.68
Rot. Bonds3

About ethyl 2-(3-cyano-2-hydroxy-4-methylphenyl)acetate

ethyl 2-(3-cyano-2-hydroxy-4-methylphenyl)acetate (PubChem CID 134632991) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethyl 2-(3-cyano-2-hydroxy-4-methylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-cyano-2-hydroxy-4-methylphenyl)acetate
PubChem CID134632991
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Nameethyl 2-(3-cyano-2-hydroxy-4-methylphenyl)acetate
SMILESCCOC(=O)Cc1ccc(C)c(C#N)c1O
InChIInChI=1S/C12H13NO3/c1-3-16-11(14)6-9-5-4-8(2)10(7-13)12(9)15/h4-5,15H,3,6H2,1-2H3
InChIKeyPXWCXVBCTSWMIK-UHFFFAOYSA-N
XLogP1.68
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2-cyano-3-hydroxy-4-iodophenyl)acetate
CID 134655360
ethyl 2-(3-cyano-2-methoxy-4-methylphenyl)acetate
CID 134633002
ethyl 2-(2-cyano-6-hydroxy-3-methylphenyl)acetate
CID 134632251
ethyl 2-[2-cyano-3-hydroxy-4-(trifluoromethyl)phenyl]acetate
CID 134654225
ethyl 2-(3-cyano-2-fluoro-4-hydroxyphenyl)acetate
CID 134654362
ethyl 2-(2-chloro-3-cyano-4-ethylphenyl)acetate
CID 134615165
ethyl 2-[2-cyano-4-(hydroxymethyl)-3-methylphenyl]acetate
CID 134632197
ethyl 2-[2,5-dicyano-4-(2-ethoxy-2-oxoethyl)-3,6-dihydroxyphenyl]acetate
CID 176905457
ethane;ethyl 2-(4-cyano-2-hydroxyphenyl)acetate
CID 156725106
ethyl 2-[4-(aminomethyl)-2-cyano-3-sulfanylphenyl]acetate
CID 134652272
ethyl 2-(2-cyano-3-fluoro-6-methylphenyl)acetate
CID 134615064
ethyl 2-(4-cyano-2-ethyl-3-hydroxyphenyl)acetate
CID 134614494

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyano-2-hydroxy-4-methylphenyl)acetate?
The IUPAC name of ethyl 2-(3-cyano-2-hydroxy-4-methylphenyl)acetate (CID 134632991) is ethyl 2-(3-cyano-2-hydroxy-4-methylphenyl)acetate.
What is the SMILES notation for ethyl 2-(3-cyano-2-hydroxy-4-methylphenyl)acetate?
The canonical SMILES for ethyl 2-(3-cyano-2-hydroxy-4-methylphenyl)acetate is CCOC(=O)Cc1ccc(C)c(C#N)c1O.
What is the InChIKey of ethyl 2-(3-cyano-2-hydroxy-4-methylphenyl)acetate?
The InChIKey is PXWCXVBCTSWMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-16-11(14)6-9-5-4-8(2)10(7-13)12(9)15/h4-5,15H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(3-cyano-2-hydroxy-4-methylphenyl)acetate?
ethyl 2-(3-cyano-2-hydroxy-4-methylphenyl)acetate has a molecular weight of 219.24 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyano-2-hydroxy-4-methylphenyl)acetate is sourced from PubChem (CID 134632991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).