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

C12H11NO4 — CID 82289996

IUPAC2-methyl-3-(3-methylphenyl)-5-oxo-1,2-oxazole-4-carboxylic acid
SMILESCc1cccc(-c2c(C(=O)O)c(=O)on2C)c1
InChIInChI=1S/C12H11NO4/c1-7-4-3-5-8(6-7)10-9(11(14)15)12(16)17-13(10)2/h3-6H,1-2H3,(H,14,15)
InChIKeyVWKQWDAPCJGBSE-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.65
Rot. Bonds2

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

2-methyl-3-(3-methylphenyl)-5-oxo-1,2-oxazole-4-carboxylic acid (PubChem CID 82289996) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 2-methyl-3-(3-methylphenyl)-5-oxo-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-(3-methylphenyl)-5-oxo-1,2-oxazole-4-carboxylic acid
PubChem CID82289996
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name2-methyl-3-(3-methylphenyl)-5-oxo-1,2-oxazole-4-carboxylic acid
SMILESCc1cccc(-c2c(C(=O)O)c(=O)on2C)c1
InChIInChI=1S/C12H11NO4/c1-7-4-3-5-8(6-7)10-9(11(14)15)12(16)17-13(10)2/h3-6H,1-2H3,(H,14,15)
InChIKeyVWKQWDAPCJGBSE-UHFFFAOYSA-N
XLogP1.65
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5(2H)-Isoxazolone, 2-methyl-3-phenyl-
CID 12355251
4-Isoxazolecarboxaldehyde, 2,5-dihydro-2-methyl-5-oxo-3-phenyl-
CID 92555
3-[3-(Trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid
CID 90791675
Ethyl 2-benzyl-3-methyl-5-oxo-1,2-oxazole-4-carboxylate
CID 13843917
3-(2-Fluorophenyl)-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid
CID 82291787
3-(3-Fluorophenyl)-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid
CID 82291788
3-(4-Fluorophenyl)-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid
CID 82291789
3-[(4-Fluorophenyl)methyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid
CID 82297715
2-[(2-Fluorophenyl)methyl]-3-methyl-5-oxo-1,2-oxazole-4-carboxylic acid
CID 82297716
2-[(4-Fluorophenyl)methyl]-3-methyl-5-oxo-1,2-oxazole-4-carboxylic acid
CID 82297718
3-[2-(2-Fluorophenyl)ethyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid
CID 82304031
3-[2-(3-Fluorophenyl)ethyl]-2-methyl-5-oxo-1,2-oxazole-4-carboxylic acid
CID 82304032

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-methylphenyl)-5-oxo-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 2-methyl-3-(3-methylphenyl)-5-oxo-1,2-oxazole-4-carboxylic acid (CID 82289996) is 2-methyl-3-(3-methylphenyl)-5-oxo-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-(3-methylphenyl)-5-oxo-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-(3-methylphenyl)-5-oxo-1,2-oxazole-4-carboxylic acid is Cc1cccc(-c2c(C(=O)O)c(=O)on2C)c1.
What is the InChIKey of 2-methyl-3-(3-methylphenyl)-5-oxo-1,2-oxazole-4-carboxylic acid?
The InChIKey is VWKQWDAPCJGBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-7-4-3-5-8(6-7)10-9(11(14)15)12(16)17-13(10)2/h3-6H,1-2H3,(H,14,15).
What are the key properties of 2-methyl-3-(3-methylphenyl)-5-oxo-1,2-oxazole-4-carboxylic acid?
2-methyl-3-(3-methylphenyl)-5-oxo-1,2-oxazole-4-carboxylic acid has a molecular weight of 233.22 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-methylphenyl)-5-oxo-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 82289996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).