2-[4-(cyanomethyl)phenyl]propanoic acid

C11H11NO2 — CID 66893390

IUPAC2-[4-(cyanomethyl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CC#N)cc1
InChIInChI=1S/C11H11NO2/c1-8(11(13)14)10-4-2-9(3-5-10)6-7-12/h2-5,8H,6H2,1H3,(H,13,14)
InChIKeyLHTAICDXJOUIQU-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.94
Rot. Bonds3

About 2-[4-(cyanomethyl)phenyl]propanoic acid

2-[4-(cyanomethyl)phenyl]propanoic acid (PubChem CID 66893390) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-[4-(cyanomethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-(cyanomethyl)phenyl]propanoic acid
PubChem CID66893390
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name2-[4-(cyanomethyl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CC#N)cc1
InChIInChI=1S/C11H11NO2/c1-8(11(13)14)10-4-2-9(3-5-10)6-7-12/h2-5,8H,6H2,1H3,(H,13,14)
InChIKeyLHTAICDXJOUIQU-UHFFFAOYSA-N
XLogP1.94
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
(2R)-2-[4-(sulfanylmethyl)phenyl]propanoic acid
CID 141071561
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
(2S)-2-(4-cyanophenyl)propanoic acid
CID 70308713
N-[4-(cyanomethyl)phenyl]-2-phenylpropanamide
CID 104916745
CID 175760114
CID 175760114
Ibuprofen (sodium)
CID 45052535
2-(4-propylphenyl)propanoic acid
CID 14880971
2-[4-(1-phenylethyl)phenyl]acetonitrile
CID 22408223
2-[[4-(cyanomethyl)benzoyl]amino]propanoic acid
CID 82178772
2-phenylpropanoic acid;hydrate
CID 139796091
2-[4-(4-propan-2-ylphenyl)phenyl]acetonitrile
CID 82083442

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyanomethyl)phenyl]propanoic acid?
The IUPAC name of 2-[4-(cyanomethyl)phenyl]propanoic acid (CID 66893390) is 2-[4-(cyanomethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[4-(cyanomethyl)phenyl]propanoic acid?
The canonical SMILES for 2-[4-(cyanomethyl)phenyl]propanoic acid is CC(C(=O)O)c1ccc(CC#N)cc1.
What is the InChIKey of 2-[4-(cyanomethyl)phenyl]propanoic acid?
The InChIKey is LHTAICDXJOUIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-8(11(13)14)10-4-2-9(3-5-10)6-7-12/h2-5,8H,6H2,1H3,(H,13,14).
What are the key properties of 2-[4-(cyanomethyl)phenyl]propanoic acid?
2-[4-(cyanomethyl)phenyl]propanoic acid has a molecular weight of 189.21 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyanomethyl)phenyl]propanoic acid is sourced from PubChem (CID 66893390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).