3-(2-methylphenyl)-4H-1,2-oxazole-5,5-dicarboxylic acid

C12H11NO5 — CID 175539992

IUPAC3-(2-methylphenyl)-4H-1,2-oxazole-5,5-dicarboxylic acid
SMILESCc1ccccc1C1=NOC(C(=O)O)(C(=O)O)C1
InChIInChI=1S/C12H11NO5/c1-7-4-2-3-5-8(7)9-6-12(10(14)15,11(16)17)18-13-9/h2-5H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyYSTLJHHGZJKAOA-UHFFFAOYSA-N
MW249.22 g/mol
LogP1.03
Rot. Bonds3

About 3-(2-methylphenyl)-4H-1,2-oxazole-5,5-dicarboxylic acid

3-(2-methylphenyl)-4H-1,2-oxazole-5,5-dicarboxylic acid (PubChem CID 175539992) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 3-(2-methylphenyl)-4H-1,2-oxazole-5,5-dicarboxylic acid.

Molecular Properties

Compound Name3-(2-methylphenyl)-4H-1,2-oxazole-5,5-dicarboxylic acid
PubChem CID175539992
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name3-(2-methylphenyl)-4H-1,2-oxazole-5,5-dicarboxylic acid
SMILESCc1ccccc1C1=NOC(C(=O)O)(C(=O)O)C1
InChIInChI=1S/C12H11NO5/c1-7-4-2-3-5-8(7)9-6-12(10(14)15,11(16)17)18-13-9/h2-5H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyYSTLJHHGZJKAOA-UHFFFAOYSA-N
XLogP1.03
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-4H-1,2-oxazole-5,5-dicarboxylic acid?
The IUPAC name of 3-(2-methylphenyl)-4H-1,2-oxazole-5,5-dicarboxylic acid (CID 175539992) is 3-(2-methylphenyl)-4H-1,2-oxazole-5,5-dicarboxylic acid.
What is the SMILES notation for 3-(2-methylphenyl)-4H-1,2-oxazole-5,5-dicarboxylic acid?
The canonical SMILES for 3-(2-methylphenyl)-4H-1,2-oxazole-5,5-dicarboxylic acid is Cc1ccccc1C1=NOC(C(=O)O)(C(=O)O)C1.
What is the InChIKey of 3-(2-methylphenyl)-4H-1,2-oxazole-5,5-dicarboxylic acid?
The InChIKey is YSTLJHHGZJKAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c1-7-4-2-3-5-8(7)9-6-12(10(14)15,11(16)17)18-13-9/h2-5H,6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-(2-methylphenyl)-4H-1,2-oxazole-5,5-dicarboxylic acid?
3-(2-methylphenyl)-4H-1,2-oxazole-5,5-dicarboxylic acid has a molecular weight of 249.22 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-4H-1,2-oxazole-5,5-dicarboxylic acid is sourced from PubChem (CID 175539992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).