methyl 2-cyano-2-phenylpropanoate

C11H11NO2 — CID 582562

IUPACmethyl 2-cyano-2-phenylpropanoate
SMILESCOC(=O)C(C)(C#N)c1ccccc1
InChIInChI=1S/C11H11NO2/c1-11(8-12,10(13)14-2)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKeyWYFPWLHRPZDLMF-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.64
Rot. Bonds2

About methyl 2-cyano-2-phenylpropanoate

methyl 2-cyano-2-phenylpropanoate (PubChem CID 582562) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is methyl 2-cyano-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-cyano-2-phenylpropanoate
PubChem CID582562
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Namemethyl 2-cyano-2-phenylpropanoate
SMILESCOC(=O)C(C)(C#N)c1ccccc1
InChIInChI=1S/C11H11NO2/c1-11(8-12,10(13)14-2)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKeyWYFPWLHRPZDLMF-UHFFFAOYSA-N
XLogP1.64
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 ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl phenylacetate
CID 7559
Ethyl phenylacetate
CID 7590
Propyl phenylacetate
CID 221641
Benzeneacetic acid, alpha-methyl-, ethyl ester
CID 99643
Methyl p-tert-butylphenylacetate
CID 605629
Ethyl 3-cyano-3-phenylpyruvate
CID 22845
Ibuprofen methyl ester
CID 109101
Benzeneacetic acid, alpha-ethyl-, ethyl ester
CID 97713
Benzeneacetic acid, alpha,alpha-dimethyl-, ethyl ester
CID 232036
1,3-Diethyl 2-(cyanophenylmethyl)propanedioate
CID 658508
alpha-Ethyl-alpha-methylbenzeneacetic acid
CID 13234
2-Phenylisobutyric acid
CID 13222

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-phenylpropanoate?
The IUPAC name of methyl 2-cyano-2-phenylpropanoate (CID 582562) is methyl 2-cyano-2-phenylpropanoate.
What is the SMILES notation for methyl 2-cyano-2-phenylpropanoate?
The canonical SMILES for methyl 2-cyano-2-phenylpropanoate is COC(=O)C(C)(C#N)c1ccccc1.
What is the InChIKey of methyl 2-cyano-2-phenylpropanoate?
The InChIKey is WYFPWLHRPZDLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-11(8-12,10(13)14-2)9-6-4-3-5-7-9/h3-7H,1-2H3.
What are the key properties of methyl 2-cyano-2-phenylpropanoate?
methyl 2-cyano-2-phenylpropanoate has a molecular weight of 189.21 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-phenylpropanoate is sourced from PubChem (CID 582562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).