3-(2,6-dimethylphenyl)-1,2-oxazole-4-carboxylic acid

C12H11NO3 — CID 71035349

IUPAC3-(2,6-dimethylphenyl)-1,2-oxazole-4-carboxylic acid
SMILESCc1cccc(C)c1-c1nocc1C(=O)O
InChIInChI=1S/C12H11NO3/c1-7-4-3-5-8(2)10(7)11-9(12(14)15)6-16-13-11/h3-6H,1-2H3,(H,14,15)
InChIKeyLVSCRZWZCHUGLE-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.66
Rot. Bonds2

About 3-(2,6-dimethylphenyl)-1,2-oxazole-4-carboxylic acid

3-(2,6-dimethylphenyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 71035349) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-1,2-oxazole-4-carboxylic acid
PubChem CID71035349
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name3-(2,6-dimethylphenyl)-1,2-oxazole-4-carboxylic acid
SMILESCc1cccc(C)c1-c1nocc1C(=O)O
InChIInChI=1S/C12H11NO3/c1-7-4-3-5-8(2)10(7)11-9(12(14)15)6-16-13-11/h3-6H,1-2H3,(H,14,15)
InChIKeyLVSCRZWZCHUGLE-UHFFFAOYSA-N
XLogP2.66
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,4,6-trimethylphenyl)-1,2-oxazole-4-carboxylic acid
CID 11535962
3-(4-methoxy-3-methylphenyl)-1,2-oxazole-4-carboxylic acid
CID 82390150
benzaldehyde;ethane;3-phenyl-1,2-oxazole-4-carboxylic acid
CID 159315015
ethyl 3-phenyl-1,2-oxazole-4-carboxylate
CID 871048
3-(3-methylphenyl)-1,2-oxazole-4-carbonyl chloride
CID 174815363
3-methyl-2-(1,3-oxazol-2-yl)benzoic acid
CID 90411827
2-amino-3-methylbenzoic acid;azane
CID 69400013
4-(2,6-dimethylphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 131867670
2,1-benzoxazole-4-carboxylic acid
CID 53422692
2-amino-3-(2,6-dimethylphenyl)benzoic acid
CID 70207656
3-(2,4-dimethoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 82296819
hydrogen peroxide;2-hydroxy-3-methylbenzoic acid
CID 161037568

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-(2,6-dimethylphenyl)-1,2-oxazole-4-carboxylic acid (CID 71035349) is 3-(2,6-dimethylphenyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-(2,6-dimethylphenyl)-1,2-oxazole-4-carboxylic acid is Cc1cccc(C)c1-c1nocc1C(=O)O.
What is the InChIKey of 3-(2,6-dimethylphenyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is LVSCRZWZCHUGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-7-4-3-5-8(2)10(7)11-9(12(14)15)6-16-13-11/h3-6H,1-2H3,(H,14,15).
What are the key properties of 3-(2,6-dimethylphenyl)-1,2-oxazole-4-carboxylic acid?
3-(2,6-dimethylphenyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 217.22 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 71035349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).