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

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Related Compounds

2-(4-cyanophenyl)-2-cyclopentylpropanoic acid
CID 91032334
4-(2-cyanopropan-2-yloxy)benzonitrile
CID 117052675
4-[3-[4-(2-cyclopropylpropan-2-yl)piperazin-1-yl]-3-oxopropoxy]benzonitrile
CID 18456474
2-(4-cyanophenyl)-2-hydroxypropanoic acid
CID 11513906
2-(4-cyano-N-methylanilino)-2-methylpropanoic acid
CID 62819086
4-[chloro(difluoro)methoxy]benzonitrile
CID 13315043
[(1R,3S)-3-(2-nitropropan-2-yl)cyclopentyl] 4-cyanobenzoate
CID 101265205
2-[4-[2-[4-[(4-cyanophenyl)diazenyl]phenyl]ethoxy]phenoxy]-2-methylpropanoic acid
CID 155554421
3-[[2-(4-cyanophenoxy)acetyl]amino]-2,2-dimethylpropanoic acid
CID 81369712
3-[2-(4-cyanophenoxy)ethylamino]-2,2,3-trimethylbutanoic acid
CID 65265092
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983949
4-[4-[2-(4-chlorophenoxy)-2-methylpropanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720426

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).