2-(2-cyano-3-formyl-5-methylphenyl)-2-hydroxyacetic acid

C11H9NO4 — CID 171017521

IUPAC2-(2-cyano-3-formyl-5-methylphenyl)-2-hydroxyacetic acid
SMILESCc1cc(C=O)c(C#N)c(C(O)C(=O)O)c1
InChIInChI=1S/C11H9NO4/c1-6-2-7(5-13)9(4-12)8(3-6)10(14)11(15)16/h2-3,5,10,14H,1H3,(H,15,16)
InChIKeyBIWXLGVDUJOJHY-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.80
Rot. Bonds3

About 2-(2-cyano-3-formyl-5-methylphenyl)-2-hydroxyacetic acid

2-(2-cyano-3-formyl-5-methylphenyl)-2-hydroxyacetic acid (PubChem CID 171017521) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is 2-(2-cyano-3-formyl-5-methylphenyl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(2-cyano-3-formyl-5-methylphenyl)-2-hydroxyacetic acid
PubChem CID171017521
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name2-(2-cyano-3-formyl-5-methylphenyl)-2-hydroxyacetic acid
SMILESCc1cc(C=O)c(C#N)c(C(O)C(=O)O)c1
InChIInChI=1S/C11H9NO4/c1-6-2-7(5-13)9(4-12)8(3-6)10(14)11(15)16/h2-3,5,10,14H,1H3,(H,15,16)
InChIKeyBIWXLGVDUJOJHY-UHFFFAOYSA-N
XLogP0.80
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-cyano-3,5-dimethylphenyl)-2-hydroxyacetic acid
CID 171015929
2-(2-formyl-4-methylphenyl)-2-hydroxyacetic acid
CID 117284304
2-(4-cyano-3,5-dimethylphenyl)-2-hydroxyacetic acid
CID 171015674
2-[4-cyano-3-(difluoromethoxy)-5-formylphenyl]-2-hydroxyacetic acid
CID 171030881
2-[2-cyano-3-(difluoromethoxy)-4-formylphenyl]-2-hydroxyacetic acid
CID 171014650
2-(2-cyano-5-formyl-4-nitrophenyl)-2-hydroxyacetic acid
CID 171018593
2-(2-cyano-3-fluoro-6-formylphenyl)-2-hydroxyacetic acid
CID 171017192
2-[2-cyano-4-(difluoromethoxy)-5-formylphenyl]-2-hydroxyacetic acid
CID 171030869
2,3-diformyl-5-methylbenzonitrile
CID 170996170
2-[2-cyano-6-(difluoromethoxy)-3-formylphenyl]-2-hydroxyacetic acid
CID 171014777
(2R)-2-(3,5-dimethylphenyl)-2-hydroxyacetic acid
CID 57035958
2-acetyl-4-fluoro-6-formylbenzonitrile
CID 171031151

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-3-formyl-5-methylphenyl)-2-hydroxyacetic acid?
The IUPAC name of 2-(2-cyano-3-formyl-5-methylphenyl)-2-hydroxyacetic acid (CID 171017521) is 2-(2-cyano-3-formyl-5-methylphenyl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(2-cyano-3-formyl-5-methylphenyl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(2-cyano-3-formyl-5-methylphenyl)-2-hydroxyacetic acid is Cc1cc(C=O)c(C#N)c(C(O)C(=O)O)c1.
What is the InChIKey of 2-(2-cyano-3-formyl-5-methylphenyl)-2-hydroxyacetic acid?
The InChIKey is BIWXLGVDUJOJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c1-6-2-7(5-13)9(4-12)8(3-6)10(14)11(15)16/h2-3,5,10,14H,1H3,(H,15,16).
What are the key properties of 2-(2-cyano-3-formyl-5-methylphenyl)-2-hydroxyacetic acid?
2-(2-cyano-3-formyl-5-methylphenyl)-2-hydroxyacetic acid has a molecular weight of 219.20 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-3-formyl-5-methylphenyl)-2-hydroxyacetic acid is sourced from PubChem (CID 171017521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).