2-cyano-3-(4-methoxyphenyl)-2-methylpropanoic acid

C12H13NO3 — CID 82127435

IUPAC2-cyano-3-(4-methoxyphenyl)-2-methylpropanoic acid
SMILESCOc1ccc(CC(C)(C#N)C(=O)O)cc1
InChIInChI=1S/C12H13NO3/c1-12(8-13,11(14)15)7-9-3-5-10(16-2)6-4-9/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyAOJILWYNXPPWFB-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.85
Rot. Bonds4

About 2-cyano-3-(4-methoxyphenyl)-2-methylpropanoic acid

2-cyano-3-(4-methoxyphenyl)-2-methylpropanoic acid (PubChem CID 82127435) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-cyano-3-(4-methoxyphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-cyano-3-(4-methoxyphenyl)-2-methylpropanoic acid
PubChem CID82127435
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-cyano-3-(4-methoxyphenyl)-2-methylpropanoic acid
SMILESCOc1ccc(CC(C)(C#N)C(=O)O)cc1
InChIInChI=1S/C12H13NO3/c1-12(8-13,11(14)15)7-9-3-5-10(16-2)6-4-9/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyAOJILWYNXPPWFB-UHFFFAOYSA-N
XLogP1.85
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 ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyano-3-(2,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 82131291
2-[(4-methoxyphenyl)methyl]-2-methylbut-3-enoic acid
CID 102639505
2-ethyl-2-[(4-methoxyphenyl)methyl]butanoic acid
CID 79015562
(2R)-2-hydroxy-2-[(4-methoxyphenyl)methyl]butanoic acid
CID 67330624
3-hydroxy-4-(4-methoxyphenyl)-2,2,3-trimethylbutanenitrile
CID 79129241
2-amino-3-(4-methoxyphenyl)-2-methylpropanenitrile
CID 14989929
methyl 2-cyano-2-methyl-3-phenylpropanoate
CID 11790291
(2R)-2,3-bis(4-methoxyphenyl)-2-methylpropanenitrile
CID 129389679
3-benzyl-4-(4-methoxyphenyl)-3-methylbutanoic acid
CID 18624156
2,2-difluoro-3-hydroxy-4-(4-methoxyphenyl)-3-methylbutanoic acid
CID 55167754
3-(4-methoxyphenyl)-2,2-dimethylpropanamide
CID 131843624
2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]propanedioic acid
CID 58403888

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(4-methoxyphenyl)-2-methylpropanoic acid?
The IUPAC name of 2-cyano-3-(4-methoxyphenyl)-2-methylpropanoic acid (CID 82127435) is 2-cyano-3-(4-methoxyphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-cyano-3-(4-methoxyphenyl)-2-methylpropanoic acid?
The canonical SMILES for 2-cyano-3-(4-methoxyphenyl)-2-methylpropanoic acid is COc1ccc(CC(C)(C#N)C(=O)O)cc1.
What is the InChIKey of 2-cyano-3-(4-methoxyphenyl)-2-methylpropanoic acid?
The InChIKey is AOJILWYNXPPWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-12(8-13,11(14)15)7-9-3-5-10(16-2)6-4-9/h3-6H,7H2,1-2H3,(H,14,15).
What are the key properties of 2-cyano-3-(4-methoxyphenyl)-2-methylpropanoic acid?
2-cyano-3-(4-methoxyphenyl)-2-methylpropanoic acid has a molecular weight of 219.24 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(4-methoxyphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 82127435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).