2-(2-cyano-4-methoxy-6-methylphenyl)-2-hydroxyacetic acid

C11H11NO4 — CID 171026875

IUPAC2-(2-cyano-4-methoxy-6-methylphenyl)-2-hydroxyacetic acid
SMILESCOc1cc(C)c(C(O)C(=O)O)c(C#N)c1
InChIInChI=1S/C11H11NO4/c1-6-3-8(16-2)4-7(5-12)9(6)10(13)11(14)15/h3-4,10,13H,1-2H3,(H,14,15)
InChIKeyZGUBKFHSOIWFCS-UHFFFAOYSA-N
MW221.21 g/mol
LogP0.99
Rot. Bonds3

About 2-(2-cyano-4-methoxy-6-methylphenyl)-2-hydroxyacetic acid

2-(2-cyano-4-methoxy-6-methylphenyl)-2-hydroxyacetic acid (PubChem CID 171026875) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 2-(2-cyano-4-methoxy-6-methylphenyl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(2-cyano-4-methoxy-6-methylphenyl)-2-hydroxyacetic acid
PubChem CID171026875
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name2-(2-cyano-4-methoxy-6-methylphenyl)-2-hydroxyacetic acid
SMILESCOc1cc(C)c(C(O)C(=O)O)c(C#N)c1
InChIInChI=1S/C11H11NO4/c1-6-3-8(16-2)4-7(5-12)9(6)10(13)11(14)15/h3-4,10,13H,1-2H3,(H,14,15)
InChIKeyZGUBKFHSOIWFCS-UHFFFAOYSA-N
XLogP0.99
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-cyano-4-formyl-6-methoxyphenyl)-2-hydroxyacetic acid
CID 171014104
2-hydroxy-2-(5-methoxy-2,3-dimethylphenyl)acetic acid
CID 119014767
2-(3,5-dimethoxyphenyl)-2-hydroxyacetic acid
CID 22346233
2-(4-cyano-3,5-dimethylphenyl)-2-hydroxyacetic acid
CID 171015674
2-(2,4-dimethoxy-6-methylphenyl)-3-oxobutanenitrile
CID 42638797
2-(3-cyano-2-methoxy-5-nitrophenyl)-2-hydroxyacetic acid
CID 171027356
(2S,3R)-2-amino-3-(4-methoxy-2,6-dimethylphenyl)-4-methylpentanoic acid
CID 40558826
(2R)-2-hydroxy-2-(4-methoxyphenyl)acetic acid
CID 6951708
2-(2-cyano-6-methyl-3-nitrophenyl)-2-hydroxyacetic acid
CID 170996317
2-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)-2-hydroxyacetic acid
CID 117369069
2-(3,5-dimethoxy-2-methylphenyl)-2-hydroxyacetic acid
CID 117324991
2-(2-cyano-3,5-dimethylphenyl)-2-hydroxyacetic acid
CID 171015929

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-4-methoxy-6-methylphenyl)-2-hydroxyacetic acid?
The IUPAC name of 2-(2-cyano-4-methoxy-6-methylphenyl)-2-hydroxyacetic acid (CID 171026875) is 2-(2-cyano-4-methoxy-6-methylphenyl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(2-cyano-4-methoxy-6-methylphenyl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(2-cyano-4-methoxy-6-methylphenyl)-2-hydroxyacetic acid is COc1cc(C)c(C(O)C(=O)O)c(C#N)c1.
What is the InChIKey of 2-(2-cyano-4-methoxy-6-methylphenyl)-2-hydroxyacetic acid?
The InChIKey is ZGUBKFHSOIWFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-6-3-8(16-2)4-7(5-12)9(6)10(13)11(14)15/h3-4,10,13H,1-2H3,(H,14,15).
What are the key properties of 2-(2-cyano-4-methoxy-6-methylphenyl)-2-hydroxyacetic acid?
2-(2-cyano-4-methoxy-6-methylphenyl)-2-hydroxyacetic acid has a molecular weight of 221.21 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-4-methoxy-6-methylphenyl)-2-hydroxyacetic acid is sourced from PubChem (CID 171026875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).