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

C11H11NO3 — CID 25248671

IUPAC5-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCc1ccc(C2CC(C(=O)O)=NO2)cc1
InChIInChI=1S/C11H11NO3/c1-7-2-4-8(5-3-7)10-6-9(11(13)14)12-15-10/h2-5,10H,6H2,1H3,(H,13,14)
InChIKeyVMLYHAMUXCKCLJ-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.90
Rot. Bonds2

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

5-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 25248671) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 5-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID25248671
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name5-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCc1ccc(C2CC(C(=O)O)=NO2)cc1
InChIInChI=1S/C11H11NO3/c1-7-2-4-8(5-3-7)10-6-9(11(13)14)12-15-10/h2-5,10H,6H2,1H3,(H,13,14)
InChIKeyVMLYHAMUXCKCLJ-UHFFFAOYSA-N
XLogP1.90
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Isoxadifen-ethyl
CID 6451155
(2Z)-2-hydroxyimino-3-(4-methylphenyl)propanoic acid
CID 14900043
5-Phenyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 13081532
2-(5-Phenyl-4,5-dihydro-3-isoxazolyl)-2-propanol
CID 2841581
1-[5-(2,6-Difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]ethanone
CID 66618449
3-Benzyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 102568581
Ethyl 5-(4-phenylphenyl)-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 25270952
4-(3-Bromo-4,5-dihydro-1,2-oxazol-5-yl)benzoic acid
CID 172453850
Isoxadifen
CID 6451156
4-Hydroxy-4-p-tolyl-butyric acid
CID 3163602
2-Isoxazoline-3-carboxylic acid, 5-phenyl-, ethyl ester
CID 538822
Ethyl 5-phenyl-5-(trifluoromethyl)-4,5-dihydroisoxazole-3-carboxylate
CID 137797238

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 25248671) is 5-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid is Cc1ccc(C2CC(C(=O)O)=NO2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is VMLYHAMUXCKCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-7-2-4-8(5-3-7)10-6-9(11(13)14)12-15-10/h2-5,10H,6H2,1H3,(H,13,14).
What are the key properties of 5-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 205.21 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 25248671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).