ethyl 2-(2-cyanophenyl)-2-methylbutanoate

C14H17NO2 — CID 117047728

IUPACethyl 2-(2-cyanophenyl)-2-methylbutanoate
SMILESCCOC(=O)C(C)(CC)c1ccccc1C#N
InChIInChI=1S/C14H17NO2/c1-4-14(3,13(16)17-5-2)12-9-7-6-8-11(12)10-15/h6-9H,4-5H2,1-3H3
InChIKeyUZNBCCRKQNHOBS-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.79
Rot. Bonds4

About ethyl 2-(2-cyanophenyl)-2-methylbutanoate

ethyl 2-(2-cyanophenyl)-2-methylbutanoate (PubChem CID 117047728) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is ethyl 2-(2-cyanophenyl)-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(2-cyanophenyl)-2-methylbutanoate
PubChem CID117047728
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Nameethyl 2-(2-cyanophenyl)-2-methylbutanoate
SMILESCCOC(=O)C(C)(CC)c1ccccc1C#N
InChIInChI=1S/C14H17NO2/c1-4-14(3,13(16)17-5-2)12-9-7-6-8-11(12)10-15/h6-9H,4-5H2,1-3H3
InChIKeyUZNBCCRKQNHOBS-UHFFFAOYSA-N
XLogP2.79
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-cyano-3-methoxyphenyl)-2-methylbutanoate
CID 141362183
ethyl 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoate
CID 117048143
ethyl 4-(2-cyanophenyl)-4,4-difluoro-3-methylbutanoate
CID 177428677
ethyl 2-[(2-cyanophenyl)methyl-methylamino]-2-methylpropanoate
CID 56805345
ethyl (3S)-3-amino-3-(3-cyano-2-hydroxyphenyl)-2,2-difluoropropanoate
CID 171259237
2-(2-hydroxypropan-2-yl)benzonitrile
CID 67754511
diethyl 2-(2-cyanophenyl)propanedioate
CID 13050091
ethyl 2-methyl-2-(2-methylphenyl)-3-pyridin-4-ylpropanoate
CID 117048998
ethyl 2-(2-cyanophenyl)-2-hydroxyacetate
CID 75251664
ethyl 3-cyano-2-(4-cyanophenyl)-2-methylpropanoate
CID 117049504
2-(2-methylpentan-2-yl)benzonitrile
CID 68719325
ethyl 4-amino-2-methyl-2-(2-nitrophenyl)butanoate
CID 117049890

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyanophenyl)-2-methylbutanoate?
The IUPAC name of ethyl 2-(2-cyanophenyl)-2-methylbutanoate (CID 117047728) is ethyl 2-(2-cyanophenyl)-2-methylbutanoate.
What is the SMILES notation for ethyl 2-(2-cyanophenyl)-2-methylbutanoate?
The canonical SMILES for ethyl 2-(2-cyanophenyl)-2-methylbutanoate is CCOC(=O)C(C)(CC)c1ccccc1C#N.
What is the InChIKey of ethyl 2-(2-cyanophenyl)-2-methylbutanoate?
The InChIKey is UZNBCCRKQNHOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-4-14(3,13(16)17-5-2)12-9-7-6-8-11(12)10-15/h6-9H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(2-cyanophenyl)-2-methylbutanoate?
ethyl 2-(2-cyanophenyl)-2-methylbutanoate has a molecular weight of 231.29 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-cyanophenyl)-2-methylbutanoate is sourced from PubChem (CID 117047728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).