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

C13H11NO5 — CID 102953844

IUPAC2-(3,5-dimethylphenyl)-1,3-oxazole-4,5-dicarboxylic acid
SMILESCc1cc(C)cc(-c2nc(C(=O)O)c(C(=O)O)o2)c1
InChIInChI=1S/C13H11NO5/c1-6-3-7(2)5-8(4-6)11-14-9(12(15)16)10(19-11)13(17)18/h3-5H,1-2H3,(H,15,16)(H,17,18)
InChIKeyNKFHQUOWKFUMGE-UHFFFAOYSA-N
MW261.23 g/mol
LogP2.35
Rot. Bonds3

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

2-(3,5-dimethylphenyl)-1,3-oxazole-4,5-dicarboxylic acid (PubChem CID 102953844) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-1,3-oxazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-1,3-oxazole-4,5-dicarboxylic acid
PubChem CID102953844
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Name2-(3,5-dimethylphenyl)-1,3-oxazole-4,5-dicarboxylic acid
SMILESCc1cc(C)cc(-c2nc(C(=O)O)c(C(=O)O)o2)c1
InChIInChI=1S/C13H11NO5/c1-6-3-7(2)5-8(4-6)11-14-9(12(15)16)10(19-11)13(17)18/h3-5H,1-2H3,(H,15,16)(H,17,18)
InChIKeyNKFHQUOWKFUMGE-UHFFFAOYSA-N
XLogP2.35
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dimethylphenyl)-5-ethoxy-1,3-oxazole-4-carboxylic acid
CID 62885181
2-(4-tert-butylphenyl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953817
2-(3-methoxy-4-methylphenyl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953889
2-(4-methyl-3-nitrophenyl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953982
2-(1-methylpyrazol-4-yl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953946
2-(3-fluoro-4-methoxyphenyl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953955
2-(3,5-dibromophenyl)-5-methyl-1,3-oxazole-4-carboxylic acid
CID 107974660
4-(difluoromethyl)-2-(2,4,6-trimethylphenyl)-1,3-oxazole-5-carboxylic acid
CID 103198841
2-(2-bromo-5-methoxyphenyl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953853
2-(2-chloro-6-fluorophenyl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953761
4-methyl-2-(2-methyl-4-pyridinyl)-1,3-oxazole-5-carboxylic acid
CID 118608534
2-(3-chlorothiophen-2-yl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953780

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-1,3-oxazole-4,5-dicarboxylic acid?
The IUPAC name of 2-(3,5-dimethylphenyl)-1,3-oxazole-4,5-dicarboxylic acid (CID 102953844) is 2-(3,5-dimethylphenyl)-1,3-oxazole-4,5-dicarboxylic acid.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-1,3-oxazole-4,5-dicarboxylic acid?
The canonical SMILES for 2-(3,5-dimethylphenyl)-1,3-oxazole-4,5-dicarboxylic acid is Cc1cc(C)cc(-c2nc(C(=O)O)c(C(=O)O)o2)c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-1,3-oxazole-4,5-dicarboxylic acid?
The InChIKey is NKFHQUOWKFUMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5/c1-6-3-7(2)5-8(4-6)11-14-9(12(15)16)10(19-11)13(17)18/h3-5H,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-(3,5-dimethylphenyl)-1,3-oxazole-4,5-dicarboxylic acid?
2-(3,5-dimethylphenyl)-1,3-oxazole-4,5-dicarboxylic acid has a molecular weight of 261.23 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-1,3-oxazole-4,5-dicarboxylic acid is sourced from PubChem (CID 102953844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).