2-(4-cyano-3,5-dimethylphenoxy)acetic acid

C11H11NO3 — CID 141147610

IUPAC2-(4-cyano-3,5-dimethylphenoxy)acetic acid
SMILESCc1cc(OCC(=O)O)cc(C)c1C#N
InChIInChI=1S/C11H11NO3/c1-7-3-9(15-6-11(13)14)4-8(2)10(7)5-12/h3-4H,6H2,1-2H3,(H,13,14)
InChIKeySRHOOUBVSSDPGZ-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.64
Rot. Bonds3

About 2-(4-cyano-3,5-dimethylphenoxy)acetic acid

2-(4-cyano-3,5-dimethylphenoxy)acetic acid (PubChem CID 141147610) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 2-(4-cyano-3,5-dimethylphenoxy)acetic acid.

Molecular Properties

Compound Name2-(4-cyano-3,5-dimethylphenoxy)acetic acid
PubChem CID141147610
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name2-(4-cyano-3,5-dimethylphenoxy)acetic acid
SMILESCc1cc(OCC(=O)O)cc(C)c1C#N
InChIInChI=1S/C11H11NO3/c1-7-3-9(15-6-11(13)14)4-8(2)10(7)5-12/h3-4H,6H2,1-2H3,(H,13,14)
InChIKeySRHOOUBVSSDPGZ-UHFFFAOYSA-N
XLogP1.64
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-3,5-dimethylphenoxy)acetic acid?
The IUPAC name of 2-(4-cyano-3,5-dimethylphenoxy)acetic acid (CID 141147610) is 2-(4-cyano-3,5-dimethylphenoxy)acetic acid.
What is the SMILES notation for 2-(4-cyano-3,5-dimethylphenoxy)acetic acid?
The canonical SMILES for 2-(4-cyano-3,5-dimethylphenoxy)acetic acid is Cc1cc(OCC(=O)O)cc(C)c1C#N.
What is the InChIKey of 2-(4-cyano-3,5-dimethylphenoxy)acetic acid?
The InChIKey is SRHOOUBVSSDPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-7-3-9(15-6-11(13)14)4-8(2)10(7)5-12/h3-4H,6H2,1-2H3,(H,13,14).
What are the key properties of 2-(4-cyano-3,5-dimethylphenoxy)acetic acid?
2-(4-cyano-3,5-dimethylphenoxy)acetic acid has a molecular weight of 205.21 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-3,5-dimethylphenoxy)acetic acid is sourced from PubChem (CID 141147610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).