3-(4-cyanophenyl)-2,2-dimethylpropanoic acid

C12H13NO2 — CID 117291437

IUPAC3-(4-cyanophenyl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C12H13NO2/c1-12(2,11(14)15)7-9-3-5-10(8-13)6-4-9/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyDWZLPQVTESBUBN-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.21
Rot. Bonds3

About 3-(4-cyanophenyl)-2,2-dimethylpropanoic acid

3-(4-cyanophenyl)-2,2-dimethylpropanoic acid (PubChem CID 117291437) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(4-cyanophenyl)-2,2-dimethylpropanoic acid
PubChem CID117291437
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name3-(4-cyanophenyl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C12H13NO2/c1-12(2,11(14)15)7-9-3-5-10(8-13)6-4-9/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyDWZLPQVTESBUBN-UHFFFAOYSA-N
XLogP2.21
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(4-cyanophenyl)-2,2-dimethylpropanoic acid (CID 117291437) is 3-(4-cyanophenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(4-cyanophenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(4-cyanophenyl)-2,2-dimethylpropanoic acid is CC(C)(Cc1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of 3-(4-cyanophenyl)-2,2-dimethylpropanoic acid?
The InChIKey is DWZLPQVTESBUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-12(2,11(14)15)7-9-3-5-10(8-13)6-4-9/h3-6H,7H2,1-2H3,(H,14,15).
What are the key properties of 3-(4-cyanophenyl)-2,2-dimethylpropanoic acid?
3-(4-cyanophenyl)-2,2-dimethylpropanoic acid has a molecular weight of 203.24 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117291437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).