2-(2-cyano-4-formyl-6-methoxyphenyl)-2-hydroxyacetic acid

C11H9NO5 — CID 171014104

IUPAC2-(2-cyano-4-formyl-6-methoxyphenyl)-2-hydroxyacetic acid
SMILESCOc1cc(C=O)cc(C#N)c1C(O)C(=O)O
InChIInChI=1S/C11H9NO5/c1-17-8-3-6(5-13)2-7(4-12)9(8)10(14)11(15)16/h2-3,5,10,14H,1H3,(H,15,16)
InChIKeyWRMBERWZOIIWHI-UHFFFAOYSA-N
MW235.19 g/mol
LogP0.50
Rot. Bonds4

About 2-(2-cyano-4-formyl-6-methoxyphenyl)-2-hydroxyacetic acid

2-(2-cyano-4-formyl-6-methoxyphenyl)-2-hydroxyacetic acid (PubChem CID 171014104) has the molecular formula C11H9NO5 and a molecular weight of 235.19 g/mol. Its IUPAC name is 2-(2-cyano-4-formyl-6-methoxyphenyl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(2-cyano-4-formyl-6-methoxyphenyl)-2-hydroxyacetic acid
PubChem CID171014104
Molecular FormulaC11H9NO5
Molecular Weight235.19 g/mol
Exact Mass235.05
IUPAC Name2-(2-cyano-4-formyl-6-methoxyphenyl)-2-hydroxyacetic acid
SMILESCOc1cc(C=O)cc(C#N)c1C(O)C(=O)O
InChIInChI=1S/C11H9NO5/c1-17-8-3-6(5-13)2-7(4-12)9(8)10(14)11(15)16/h2-3,5,10,14H,1H3,(H,15,16)
InChIKeyWRMBERWZOIIWHI-UHFFFAOYSA-N
XLogP0.50
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-(2-cyano-4-formyl-6-methoxyphenyl)-2-hydroxyacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-cyano-6-(difluoromethoxy)-4-formylphenyl]-2-hydroxyacetic acid
CID 171030873
3-(4-formyl-2,6-dimethoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171871119
5-formyl-2-hydroxy-3-methoxybenzonitrile
CID 18359065
2-(2-cyano-4-methoxy-6-methylphenyl)-2-hydroxyacetic acid
CID 171026875
3-(4-formyl-2,6-dimethoxyphenyl)-2,3-dihydroxypropanamide
CID 171869052
methyl 3-cyano-2-(difluoromethyl)-5-formylbenzoate
CID 134646853
4-(4-formyl-2-methoxyphenoxy)benzene-1,2-dicarbonitrile
CID 16762075
3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enenitrile
CID 169484202
2-(2-cyano-5-methoxy-4-nitrophenyl)-2-hydroxyacetic acid
CID 171027267
2-acetyl-3-ethoxy-5-formylbenzonitrile
CID 171031025
3-(2-chloroacetyl)-5-formyl-2-methoxybenzonitrile
CID 171016592
methyl 2-cyano-4-formyl-6-sulfanylbenzoate
CID 134647361

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-4-formyl-6-methoxyphenyl)-2-hydroxyacetic acid?
The IUPAC name of 2-(2-cyano-4-formyl-6-methoxyphenyl)-2-hydroxyacetic acid (CID 171014104) is 2-(2-cyano-4-formyl-6-methoxyphenyl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(2-cyano-4-formyl-6-methoxyphenyl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(2-cyano-4-formyl-6-methoxyphenyl)-2-hydroxyacetic acid is COc1cc(C=O)cc(C#N)c1C(O)C(=O)O.
What is the InChIKey of 2-(2-cyano-4-formyl-6-methoxyphenyl)-2-hydroxyacetic acid?
The InChIKey is WRMBERWZOIIWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5/c1-17-8-3-6(5-13)2-7(4-12)9(8)10(14)11(15)16/h2-3,5,10,14H,1H3,(H,15,16).
What are the key properties of 2-(2-cyano-4-formyl-6-methoxyphenyl)-2-hydroxyacetic acid?
2-(2-cyano-4-formyl-6-methoxyphenyl)-2-hydroxyacetic acid has a molecular weight of 235.19 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-4-formyl-6-methoxyphenyl)-2-hydroxyacetic acid is sourced from PubChem (CID 171014104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).