2-(4-cyano-2-propan-2-ylphenoxy)acetic acid

C12H13NO3 — CID 126600902

IUPAC2-(4-cyano-2-propan-2-ylphenoxy)acetic acid
SMILESCC(C)c1cc(C#N)ccc1OCC(=O)O
InChIInChI=1S/C12H13NO3/c1-8(2)10-5-9(6-13)3-4-11(10)16-7-12(14)15/h3-5,8H,7H2,1-2H3,(H,14,15)
InChIKeyWLWBOVYBEXEZRM-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.15
Rot. Bonds4

About 2-(4-cyano-2-propan-2-ylphenoxy)acetic acid

2-(4-cyano-2-propan-2-ylphenoxy)acetic acid (PubChem CID 126600902) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-(4-cyano-2-propan-2-ylphenoxy)acetic acid.

Molecular Properties

Compound Name2-(4-cyano-2-propan-2-ylphenoxy)acetic acid
PubChem CID126600902
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-(4-cyano-2-propan-2-ylphenoxy)acetic acid
SMILESCC(C)c1cc(C#N)ccc1OCC(=O)O
InChIInChI=1S/C12H13NO3/c1-8(2)10-5-9(6-13)3-4-11(10)16-7-12(14)15/h3-5,8H,7H2,1-2H3,(H,14,15)
InChIKeyWLWBOVYBEXEZRM-UHFFFAOYSA-N
XLogP2.15
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-methylpropoxy)-3-propan-2-ylbenzonitrile
CID 82263972
2-(4-cyano-2-cyclopropylphenoxy)acetic acid
CID 118394569
3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]butanoic acid
CID 119220599
2-[4-chloro-2-(1-chloroethyl)phenoxy]acetic acid
CID 68981824
2-(2-chloro-4-cyanophenoxy)-N-propan-2-ylacetamide
CID 8976290
2-(4-cyano-2-methoxyphenoxy)-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 7757339
3-(2-chloro-4-cyanophenoxy)-2-methylpropanoic acid
CID 43538064
3-(2-chloro-4-cyanophenoxy)butanoic acid
CID 43536234
2-[2-(carboxymethoxy)-4-propan-2-ylphenoxy]acetic acid
CID 20697686
2-(4-cyano-2-methoxyphenoxy)-N-(2-propan-2-ylphenyl)acetamide
CID 7757492
2-[2-(5-cyano-2-methoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 11210307
5-cyano-2-ethoxybenzoic acid
CID 51712745

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-2-propan-2-ylphenoxy)acetic acid?
The IUPAC name of 2-(4-cyano-2-propan-2-ylphenoxy)acetic acid (CID 126600902) is 2-(4-cyano-2-propan-2-ylphenoxy)acetic acid.
What is the SMILES notation for 2-(4-cyano-2-propan-2-ylphenoxy)acetic acid?
The canonical SMILES for 2-(4-cyano-2-propan-2-ylphenoxy)acetic acid is CC(C)c1cc(C#N)ccc1OCC(=O)O.
What is the InChIKey of 2-(4-cyano-2-propan-2-ylphenoxy)acetic acid?
The InChIKey is WLWBOVYBEXEZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8(2)10-5-9(6-13)3-4-11(10)16-7-12(14)15/h3-5,8H,7H2,1-2H3,(H,14,15).
What are the key properties of 2-(4-cyano-2-propan-2-ylphenoxy)acetic acid?
2-(4-cyano-2-propan-2-ylphenoxy)acetic acid has a molecular weight of 219.24 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-2-propan-2-ylphenoxy)acetic acid is sourced from PubChem (CID 126600902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).