2-(3-cyano-4-methylphenyl)propanoic acid

C11H11NO2 — CID 130536559

IUPAC2-(3-cyano-4-methylphenyl)propanoic acid
SMILESCc1ccc(C(C)C(=O)O)cc1C#N
InChIInChI=1S/C11H11NO2/c1-7-3-4-9(5-10(7)6-12)8(2)11(13)14/h3-5,8H,1-2H3,(H,13,14)
InChIKeyHXZKNRVIZDSXRP-UHFFFAOYSA-N
MW189.21 g/mol
LogP2.05
Rot. Bonds2

About 2-(3-cyano-4-methylphenyl)propanoic acid

2-(3-cyano-4-methylphenyl)propanoic acid (PubChem CID 130536559) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-(3-cyano-4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(3-cyano-4-methylphenyl)propanoic acid
PubChem CID130536559
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name2-(3-cyano-4-methylphenyl)propanoic acid
SMILESCc1ccc(C(C)C(=O)O)cc1C#N
InChIInChI=1S/C11H11NO2/c1-7-3-4-9(5-10(7)6-12)8(2)11(13)14/h3-5,8H,1-2H3,(H,13,14)
InChIKeyHXZKNRVIZDSXRP-UHFFFAOYSA-N
XLogP2.05
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;2-methyl-5-propan-2-ylbenzonitrile
CID 177048895
3-cyano-4-methylbenzoic acid
CID 10012188
(2S)-2-(4-cyanophenyl)propanoic acid
CID 70308713
(2R)-2-(3-methoxy-4-methylphenyl)propanoic acid
CID 118199604
2-(4-methyl-3-phenylphenyl)propanoic acid
CID 117353578
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
N-(3-cyano-4-methylphenyl)acetamide
CID 130011949
2-(3-cyano-4,5-dimethoxyphenyl)propanoic acid
CID 117341851
2-(2-cyano-4-pyridinyl)propanoic acid
CID 22939335
2-(3,4-dihydroxyphenyl)propanoic acid
CID 20848968
2,5-dimethylbenzoic acid;2,5-dimethylbenzonitrile
CID 160621649
2-(6-acetylnaphthalen-2-yl)propanoic acid;azane
CID 173455437

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-4-methylphenyl)propanoic acid?
The IUPAC name of 2-(3-cyano-4-methylphenyl)propanoic acid (CID 130536559) is 2-(3-cyano-4-methylphenyl)propanoic acid.
What is the SMILES notation for 2-(3-cyano-4-methylphenyl)propanoic acid?
The canonical SMILES for 2-(3-cyano-4-methylphenyl)propanoic acid is Cc1ccc(C(C)C(=O)O)cc1C#N.
What is the InChIKey of 2-(3-cyano-4-methylphenyl)propanoic acid?
The InChIKey is HXZKNRVIZDSXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-7-3-4-9(5-10(7)6-12)8(2)11(13)14/h3-5,8H,1-2H3,(H,13,14).
What are the key properties of 2-(3-cyano-4-methylphenyl)propanoic acid?
2-(3-cyano-4-methylphenyl)propanoic acid has a molecular weight of 189.21 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-4-methylphenyl)propanoic acid is sourced from PubChem (CID 130536559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).