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

C12H13NO3 — CID 43150145

IUPAC3-(2,4-dimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESCc1ccc(C2=NOC(C(=O)O)C2)c(C)c1
InChIInChI=1S/C12H13NO3/c1-7-3-4-9(8(2)5-7)10-6-11(12(14)15)16-13-10/h3-5,11H,6H2,1-2H3,(H,14,15)
InChIKeyUFQXMHONQXVDTL-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.88
Rot. Bonds2

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

3-(2,4-dimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (PubChem CID 43150145) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
PubChem CID43150145
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-(2,4-dimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESCc1ccc(C2=NOC(C(=O)O)C2)c(C)c1
InChIInChI=1S/C12H13NO3/c1-7-3-4-9(8(2)5-7)10-6-11(12(14)15)16-13-10/h3-5,11H,6H2,1-2H3,(H,14,15)
InChIKeyUFQXMHONQXVDTL-UHFFFAOYSA-N
XLogP1.88
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 29078820
3-(2,5-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 19863020
3-(5-methylthiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 23009245
3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid;hydrobromide
CID 162314316
7-methyl-4-oxo-2,3-dihydrochromene-2-carboxylic acid
CID 16643032
6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
CID 165442221
3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 3158063
3-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 43150160
(5R)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 29078758
3-(3,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 43150140
(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 1096397
(5R)-N-(2-hydroxy-5-methylphenyl)-3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 135829493

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(2,4-dimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (CID 43150145) is 3-(2,4-dimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(2,4-dimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid is Cc1ccc(C2=NOC(C(=O)O)C2)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The InChIKey is UFQXMHONQXVDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-7-3-4-9(8(2)5-7)10-6-11(12(14)15)16-13-10/h3-5,11H,6H2,1-2H3,(H,14,15).
What are the key properties of 3-(2,4-dimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
3-(2,4-dimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 43150145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).