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

C11H11NO3 — CID 14998659

IUPAC3-(2-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESCc1ccccc1C1=NOC(C(=O)O)C1
InChIInChI=1S/C11H11NO3/c1-7-4-2-3-5-8(7)9-6-10(11(13)14)15-12-9/h2-5,10H,6H2,1H3,(H,13,14)
InChIKeyLGUIIQKRAPDXBD-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.57
Rot. Bonds2

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

3-(2-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (PubChem CID 14998659) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 3-(2-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
PubChem CID14998659
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name3-(2-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESCc1ccccc1C1=NOC(C(=O)O)C1
InChIInChI=1S/C11H11NO3/c1-7-4-2-3-5-8(7)9-6-10(11(13)14)15-12-9/h2-5,10H,6H2,1H3,(H,13,14)
InChIKeyLGUIIQKRAPDXBD-UHFFFAOYSA-N
XLogP1.57
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 ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Zenuzolac
CID 10798271
3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 2981857
3-(2-Fluoro-phenyl)-4,5-dihydro-isoxazole-5-carboxylic acid
CID 649545
3-Phenyl-4,5-dihydroisoxazole-5-carboxylic acid
CID 555517
3-(3-Bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 2962252
(2S)-3-[3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-ethoxypropanoic acid
CID 25116953
(S)-2-Ethoxy-3-(3-(4,5-dihydro-5-phenethylisoxazol-3-yl)phenyl)propanoic Acid
CID 25116956
5-Isoxazolecarboxylic acid, 4,5-dihydro-3-phenyl-, methyl ester
CID 10774602
5-Methyl-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 3089571
(2Z)-2-hydroxyimino-3-(2-methylphenyl)propanoic acid
CID 127047494
(2R)-3-[3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-ethoxypropanoic acid
CID 25116728
(2R)-2-ethoxy-3-[3-[5-(2-phenylethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid
CID 25116957

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(2-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (CID 14998659) is 3-(2-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(2-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid is Cc1ccccc1C1=NOC(C(=O)O)C1.
What is the InChIKey of 3-(2-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The InChIKey is LGUIIQKRAPDXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-7-4-2-3-5-8(7)9-6-10(11(13)14)15-12-9/h2-5,10H,6H2,1H3,(H,13,14).
What are the key properties of 3-(2-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
3-(2-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid has a molecular weight of 205.21 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 14998659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).