3-(2-chloro-4-cyanophenoxy)-2-methylpropanoic acid

C11H10ClNO3 — CID 43538064

IUPAC3-(2-chloro-4-cyanophenoxy)-2-methylpropanoic acid
SMILESCC(COc1ccc(C#N)cc1Cl)C(=O)O
InChIInChI=1S/C11H10ClNO3/c1-7(11(14)15)6-16-10-3-2-8(5-13)4-9(10)12/h2-4,7H,6H2,1H3,(H,14,15)
InChIKeyQOOBKDFJQPTLDS-UHFFFAOYSA-N
MW239.66 g/mol
LogP2.31
Rot. Bonds4

About 3-(2-chloro-4-cyanophenoxy)-2-methylpropanoic acid

3-(2-chloro-4-cyanophenoxy)-2-methylpropanoic acid (PubChem CID 43538064) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is 3-(2-chloro-4-cyanophenoxy)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-chloro-4-cyanophenoxy)-2-methylpropanoic acid
PubChem CID43538064
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Name3-(2-chloro-4-cyanophenoxy)-2-methylpropanoic acid
SMILESCC(COc1ccc(C#N)cc1Cl)C(=O)O
InChIInChI=1S/C11H10ClNO3/c1-7(11(14)15)6-16-10-3-2-8(5-13)4-9(10)12/h2-4,7H,6H2,1H3,(H,14,15)
InChIKeyQOOBKDFJQPTLDS-UHFFFAOYSA-N
XLogP2.31
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloro-4-cyanophenoxy)-N-propan-2-ylacetamide
CID 8976290
3-(2-chloro-4-cyanophenoxy)butanoic acid
CID 43536234
2-(2-chloro-4-cyanophenoxy)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 8976737
2-(2-chloro-4-cyanophenoxy)-N-(2-methylpropyl)acetamide
CID 8976368
3-chloro-4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile
CID 106990723
(E)-4-(2-chloro-4-cyanophenoxy)-3-methylbut-2-enoic acid
CID 55236523
4-(2-chloro-4-cyanophenoxy)-2-ethylbut-2-enoic acid
CID 77101568
3-chloro-4-(3-oxo-3-phenylpropoxy)benzonitrile
CID 116692131
4-(2-chloro-4-cyanoanilino)-2-methylbutanoic acid
CID 80539631
2-(2-chloro-4-cyanophenoxy)-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 8977221
2-(2-chloro-4-cyanophenoxy)-N-methyl-N-phenylacetamide
CID 8975576
3-(2,5-dimethylphenoxy)-2-methylpropanoic acid
CID 43537634

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-cyanophenoxy)-2-methylpropanoic acid?
The IUPAC name of 3-(2-chloro-4-cyanophenoxy)-2-methylpropanoic acid (CID 43538064) is 3-(2-chloro-4-cyanophenoxy)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-chloro-4-cyanophenoxy)-2-methylpropanoic acid?
The canonical SMILES for 3-(2-chloro-4-cyanophenoxy)-2-methylpropanoic acid is CC(COc1ccc(C#N)cc1Cl)C(=O)O.
What is the InChIKey of 3-(2-chloro-4-cyanophenoxy)-2-methylpropanoic acid?
The InChIKey is QOOBKDFJQPTLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-7(11(14)15)6-16-10-3-2-8(5-13)4-9(10)12/h2-4,7H,6H2,1H3,(H,14,15).
What are the key properties of 3-(2-chloro-4-cyanophenoxy)-2-methylpropanoic acid?
3-(2-chloro-4-cyanophenoxy)-2-methylpropanoic acid has a molecular weight of 239.66 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-cyanophenoxy)-2-methylpropanoic acid is sourced from PubChem (CID 43538064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).