2-cyano-3-(2,4-dimethoxyphenyl)-2-methylpropanoic acid

C13H15NO4 — CID 82131291

IUPAC2-cyano-3-(2,4-dimethoxyphenyl)-2-methylpropanoic acid
SMILESCOc1ccc(CC(C)(C#N)C(=O)O)c(OC)c1
InChIInChI=1S/C13H15NO4/c1-13(8-14,12(15)16)7-9-4-5-10(17-2)6-11(9)18-3/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyRZVOPWSJQILMNC-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.86
Rot. Bonds5

About 2-cyano-3-(2,4-dimethoxyphenyl)-2-methylpropanoic acid

2-cyano-3-(2,4-dimethoxyphenyl)-2-methylpropanoic acid (PubChem CID 82131291) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-cyano-3-(2,4-dimethoxyphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-cyano-3-(2,4-dimethoxyphenyl)-2-methylpropanoic acid
PubChem CID82131291
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-cyano-3-(2,4-dimethoxyphenyl)-2-methylpropanoic acid
SMILESCOc1ccc(CC(C)(C#N)C(=O)O)c(OC)c1
InChIInChI=1S/C13H15NO4/c1-13(8-14,12(15)16)7-9-4-5-10(17-2)6-11(9)18-3/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyRZVOPWSJQILMNC-UHFFFAOYSA-N
XLogP1.86
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 82127435
(2S)-2-amino-3-(2,4-dimethoxyphenyl)-2-methylpropanenitrile;hydrochloride
CID 141395494
1-(2-bromo-2-methylpropyl)-2,4-dimethoxybenzene
CID 82255129
2-cyano-N-[(2,4-dimethoxyphenyl)methyl]-N,2-dimethylpropanamide
CID 47230621
1-(2,2-dimethylpropyl)-2,4-dimethoxybenzene;methane
CID 158953080
2-[(2,4-dimethoxyphenyl)methyl]-2-methylpropane-1,3-diol
CID 94687748
1-[3-(2,4-dimethoxyphenyl)-2-fluoro-2-methylpropyl]-2,4-dimethoxybenzene
CID 175463366
N-(cyanomethyl)-2-(2,4-dimethoxyphenyl)acetamide
CID 96660716
1-(2,4-dimethoxyphenyl)-2-methyl-3-(methylamino)propan-2-ol
CID 112501230
CID 171771046
CID 171771046
2-[tert-butyl-[(2,4-dimethoxyphenyl)methyl]amino]acetic acid
CID 79268622
4-(2,4-dimethoxyphenyl)-2-(dimethylamino)-2-methylbutanenitrile
CID 112509256

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(2,4-dimethoxyphenyl)-2-methylpropanoic acid?
The IUPAC name of 2-cyano-3-(2,4-dimethoxyphenyl)-2-methylpropanoic acid (CID 82131291) is 2-cyano-3-(2,4-dimethoxyphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-cyano-3-(2,4-dimethoxyphenyl)-2-methylpropanoic acid?
The canonical SMILES for 2-cyano-3-(2,4-dimethoxyphenyl)-2-methylpropanoic acid is COc1ccc(CC(C)(C#N)C(=O)O)c(OC)c1.
What is the InChIKey of 2-cyano-3-(2,4-dimethoxyphenyl)-2-methylpropanoic acid?
The InChIKey is RZVOPWSJQILMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-13(8-14,12(15)16)7-9-4-5-10(17-2)6-11(9)18-3/h4-6H,7H2,1-3H3,(H,15,16).
What are the key properties of 2-cyano-3-(2,4-dimethoxyphenyl)-2-methylpropanoic acid?
2-cyano-3-(2,4-dimethoxyphenyl)-2-methylpropanoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(2,4-dimethoxyphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 82131291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).