3-cyano-3-(2,5-dimethoxyphenyl)propanoic acid

C12H13NO4 — CID 82129347

IUPAC3-cyano-3-(2,5-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(OC)c(C(C#N)CC(=O)O)c1
InChIInChI=1S/C12H13NO4/c1-16-9-3-4-11(17-2)10(6-9)8(7-13)5-12(14)15/h3-4,6,8H,5H2,1-2H3,(H,14,15)
InChIKeyMYXHRECSBWIOKI-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.79
Rot. Bonds5

About 3-cyano-3-(2,5-dimethoxyphenyl)propanoic acid

3-cyano-3-(2,5-dimethoxyphenyl)propanoic acid (PubChem CID 82129347) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-cyano-3-(2,5-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-cyano-3-(2,5-dimethoxyphenyl)propanoic acid
PubChem CID82129347
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name3-cyano-3-(2,5-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(OC)c(C(C#N)CC(=O)O)c1
InChIInChI=1S/C12H13NO4/c1-16-9-3-4-11(17-2)10(6-9)8(7-13)5-12(14)15/h3-4,6,8H,5H2,1-2H3,(H,14,15)
InChIKeyMYXHRECSBWIOKI-UHFFFAOYSA-N
XLogP1.79
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-diamino-4-(2,5-dimethoxyphenyl)butanoic acid
CID 116942774
4-(2,5-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid
CID 82348737
3-(4-tert-butylphenyl)-2-(2,5-dimethoxyphenyl)propanenitrile
CID 82140137
4-cyano-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 112519287
4-(2,5-dimethoxyphenyl)-4-hydroxybutanoic acid
CID 6493924
2-[1-(2,5-dimethoxyphenyl)ethoxy]acetic acid
CID 112514494
4-(2,5-dimethoxyphenyl)-3-(ethylamino)-4-hydroxybutanoic acid
CID 82348735
2-[2-amino-2-(2,5-dimethoxyphenyl)ethoxy]acetic acid
CID 61327016
tert-butyl N-[cyano-(2,5-dimethoxyphenyl)methyl]-N-methylcarbamate
CID 82124820
3-cyano-3-(2-methoxyphenyl)-N-methylpropanamide
CID 82127316
2-(2,5-dimethoxyphenyl)-2-ethoxyacetonitrile
CID 66072961
4-cyano-4-[5-methoxy-2-(4-methoxybenzoyl)phenyl]butanoic acid
CID 57229905

Frequently Asked Questions

What is the IUPAC name of 3-cyano-3-(2,5-dimethoxyphenyl)propanoic acid?
The IUPAC name of 3-cyano-3-(2,5-dimethoxyphenyl)propanoic acid (CID 82129347) is 3-cyano-3-(2,5-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-cyano-3-(2,5-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 3-cyano-3-(2,5-dimethoxyphenyl)propanoic acid is COc1ccc(OC)c(C(C#N)CC(=O)O)c1.
What is the InChIKey of 3-cyano-3-(2,5-dimethoxyphenyl)propanoic acid?
The InChIKey is MYXHRECSBWIOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-16-9-3-4-11(17-2)10(6-9)8(7-13)5-12(14)15/h3-4,6,8H,5H2,1-2H3,(H,14,15).
What are the key properties of 3-cyano-3-(2,5-dimethoxyphenyl)propanoic acid?
3-cyano-3-(2,5-dimethoxyphenyl)propanoic acid has a molecular weight of 235.24 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-3-(2,5-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 82129347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).