3-[4-(cyanomethyl)phenoxy]propanoic acid

C11H11NO3 — CID 16772282

IUPAC3-[4-(cyanomethyl)phenoxy]propanoic acid
SMILESN#CCc1ccc(OCCC(=O)O)cc1
InChIInChI=1S/C11H11NO3/c12-7-5-9-1-3-10(4-2-9)15-8-6-11(13)14/h1-4H,5-6,8H2,(H,13,14)
InChIKeyKLIUXWBBGHNSIL-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.61
Rot. Bonds5

About 3-[4-(cyanomethyl)phenoxy]propanoic acid

3-[4-(cyanomethyl)phenoxy]propanoic acid (PubChem CID 16772282) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 3-[4-(cyanomethyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-(cyanomethyl)phenoxy]propanoic acid
PubChem CID16772282
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name3-[4-(cyanomethyl)phenoxy]propanoic acid
SMILESN#CCc1ccc(OCCC(=O)O)cc1
InChIInChI=1S/C11H11NO3/c12-7-5-9-1-3-10(4-2-9)15-8-6-11(13)14/h1-4H,5-6,8H2,(H,13,14)
InChIKeyKLIUXWBBGHNSIL-UHFFFAOYSA-N
XLogP1.61
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(cyanomethyl)phenoxy]butanehydrazide
CID 55213790
2-chloro-N-[2-[4-(cyanomethyl)phenoxy]ethyl]acetamide
CID 146086113
2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]acetonitrile
CID 43243668
2-[4-[2-(4-iodophenoxy)ethoxy]phenyl]acetonitrile
CID 43289842
2-[4-[2-(4-bromophenoxy)ethoxy]phenyl]acetonitrile
CID 43243666
2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]acetonitrile
CID 43243687
2-phenoxyethyl 4-(cyanomethyl)benzoate
CID 82179689
2-[2-[4-(cyanomethyl)phenoxy]ethyl-methylamino]-N-methylacetamide
CID 43374872
5-(4-cyanophenoxy)pentanoic acid
CID 18767503
manganese;3-phenoxypropanoic acid;zirconium
CID 175105332
3-[4-(2-cyanoethylsulfamoyl)phenoxy]propanoic acid
CID 62666959
6-(4-cyanophenoxy)hexanoic acid
CID 22388922

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyanomethyl)phenoxy]propanoic acid?
The IUPAC name of 3-[4-(cyanomethyl)phenoxy]propanoic acid (CID 16772282) is 3-[4-(cyanomethyl)phenoxy]propanoic acid.
What is the SMILES notation for 3-[4-(cyanomethyl)phenoxy]propanoic acid?
The canonical SMILES for 3-[4-(cyanomethyl)phenoxy]propanoic acid is N#CCc1ccc(OCCC(=O)O)cc1.
What is the InChIKey of 3-[4-(cyanomethyl)phenoxy]propanoic acid?
The InChIKey is KLIUXWBBGHNSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c12-7-5-9-1-3-10(4-2-9)15-8-6-11(13)14/h1-4H,5-6,8H2,(H,13,14).
What are the key properties of 3-[4-(cyanomethyl)phenoxy]propanoic acid?
3-[4-(cyanomethyl)phenoxy]propanoic acid has a molecular weight of 205.21 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyanomethyl)phenoxy]propanoic acid is sourced from PubChem (CID 16772282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).