2-(4-cyanophenoxy)-2-cyclopropylpropanoic acid

C13H13NO3 — CID 114991088

IUPAC2-(4-cyanophenoxy)-2-cyclopropylpropanoic acid
SMILESCC(Oc1ccc(C#N)cc1)(C(=O)O)C1CC1
InChIInChI=1S/C13H13NO3/c1-13(12(15)16,10-4-5-10)17-11-6-2-9(8-14)3-7-11/h2-3,6-7,10H,4-5H2,1H3,(H,15,16)
InChIKeyDUSPXSNFPHYFDQ-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.19
Rot. Bonds4

About 2-(4-cyanophenoxy)-2-cyclopropylpropanoic acid

2-(4-cyanophenoxy)-2-cyclopropylpropanoic acid (PubChem CID 114991088) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)-2-cyclopropylpropanoic acid.

Molecular Properties

Compound Name2-(4-cyanophenoxy)-2-cyclopropylpropanoic acid
PubChem CID114991088
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name2-(4-cyanophenoxy)-2-cyclopropylpropanoic acid
SMILESCC(Oc1ccc(C#N)cc1)(C(=O)O)C1CC1
InChIInChI=1S/C13H13NO3/c1-13(12(15)16,10-4-5-10)17-11-6-2-9(8-14)3-7-11/h2-3,6-7,10H,4-5H2,1H3,(H,15,16)
InChIKeyDUSPXSNFPHYFDQ-UHFFFAOYSA-N
XLogP2.19
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-cyanophenoxy)-2-cyclopropylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)-2-cyclopropylpropanoic acid?
The IUPAC name of 2-(4-cyanophenoxy)-2-cyclopropylpropanoic acid (CID 114991088) is 2-(4-cyanophenoxy)-2-cyclopropylpropanoic acid.
What is the SMILES notation for 2-(4-cyanophenoxy)-2-cyclopropylpropanoic acid?
The canonical SMILES for 2-(4-cyanophenoxy)-2-cyclopropylpropanoic acid is CC(Oc1ccc(C#N)cc1)(C(=O)O)C1CC1.
What is the InChIKey of 2-(4-cyanophenoxy)-2-cyclopropylpropanoic acid?
The InChIKey is DUSPXSNFPHYFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-13(12(15)16,10-4-5-10)17-11-6-2-9(8-14)3-7-11/h2-3,6-7,10H,4-5H2,1H3,(H,15,16).
What are the key properties of 2-(4-cyanophenoxy)-2-cyclopropylpropanoic acid?
2-(4-cyanophenoxy)-2-cyclopropylpropanoic acid has a molecular weight of 231.25 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenoxy)-2-cyclopropylpropanoic acid is sourced from PubChem (CID 114991088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).