methyl 2-(4-cyano-2-methylphenyl)acetate

C11H11NO2 — CID 69211848

IUPACmethyl 2-(4-cyano-2-methylphenyl)acetate
SMILESCOC(=O)Cc1ccc(C#N)cc1C
InChIInChI=1S/C11H11NO2/c1-8-5-9(7-12)3-4-10(8)6-11(13)14-2/h3-5H,6H2,1-2H3
InChIKeyOOCYUQRXBQOERL-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.58
Rot. Bonds2

About methyl 2-(4-cyano-2-methylphenyl)acetate

methyl 2-(4-cyano-2-methylphenyl)acetate (PubChem CID 69211848) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is methyl 2-(4-cyano-2-methylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-cyano-2-methylphenyl)acetate
PubChem CID69211848
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Namemethyl 2-(4-cyano-2-methylphenyl)acetate
SMILESCOC(=O)Cc1ccc(C#N)cc1C
InChIInChI=1S/C11H11NO2/c1-8-5-9(7-12)3-4-10(8)6-11(13)14-2/h3-5H,6H2,1-2H3
InChIKeyOOCYUQRXBQOERL-UHFFFAOYSA-N
XLogP1.58
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-cyano-2-methylphenyl)acetate?
The IUPAC name of methyl 2-(4-cyano-2-methylphenyl)acetate (CID 69211848) is methyl 2-(4-cyano-2-methylphenyl)acetate.
What is the SMILES notation for methyl 2-(4-cyano-2-methylphenyl)acetate?
The canonical SMILES for methyl 2-(4-cyano-2-methylphenyl)acetate is COC(=O)Cc1ccc(C#N)cc1C.
What is the InChIKey of methyl 2-(4-cyano-2-methylphenyl)acetate?
The InChIKey is OOCYUQRXBQOERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-8-5-9(7-12)3-4-10(8)6-11(13)14-2/h3-5H,6H2,1-2H3.
What are the key properties of methyl 2-(4-cyano-2-methylphenyl)acetate?
methyl 2-(4-cyano-2-methylphenyl)acetate has a molecular weight of 189.21 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-cyano-2-methylphenyl)acetate is sourced from PubChem (CID 69211848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).