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

C11H9NO4 — CID 105473496

IUPAC4-(4-methylphenyl)-5-oxo-2H-1,2-oxazole-3-carboxylic acid
SMILESCc1ccc(-c2c(C(=O)O)[nH]oc2=O)cc1
InChIInChI=1S/C11H9NO4/c1-6-2-4-7(5-3-6)8-9(10(13)14)12-16-11(8)15/h2-5,12H,1H3,(H,13,14)
InChIKeySHAQJSOCDCMHAX-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.64
Rot. Bonds2

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

4-(4-methylphenyl)-5-oxo-2H-1,2-oxazole-3-carboxylic acid (PubChem CID 105473496) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is 4-(4-methylphenyl)-5-oxo-2H-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-methylphenyl)-5-oxo-2H-1,2-oxazole-3-carboxylic acid
PubChem CID105473496
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name4-(4-methylphenyl)-5-oxo-2H-1,2-oxazole-3-carboxylic acid
SMILESCc1ccc(-c2c(C(=O)O)[nH]oc2=O)cc1
InChIInChI=1S/C11H9NO4/c1-6-2-4-7(5-3-6)8-9(10(13)14)12-16-11(8)15/h2-5,12H,1H3,(H,13,14)
InChIKeySHAQJSOCDCMHAX-UHFFFAOYSA-N
XLogP1.64
TPSA83.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 89415214
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3,4,5-tris(4-methylphenyl)phthalic acid
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4-[(4-methylphenyl)methyl]-3-phenyl-2H-1,2-oxazol-5-one
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CID 84719617
3,5-dimethyl-4-phenyl-1H-pyrrole-2-carboxylic acid
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CID 158355468
CID 158355468
indigane;4-methylbenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-5-oxo-2H-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 4-(4-methylphenyl)-5-oxo-2H-1,2-oxazole-3-carboxylic acid (CID 105473496) is 4-(4-methylphenyl)-5-oxo-2H-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 4-(4-methylphenyl)-5-oxo-2H-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 4-(4-methylphenyl)-5-oxo-2H-1,2-oxazole-3-carboxylic acid is Cc1ccc(-c2c(C(=O)O)[nH]oc2=O)cc1.
What is the InChIKey of 4-(4-methylphenyl)-5-oxo-2H-1,2-oxazole-3-carboxylic acid?
The InChIKey is SHAQJSOCDCMHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c1-6-2-4-7(5-3-6)8-9(10(13)14)12-16-11(8)15/h2-5,12H,1H3,(H,13,14).
What are the key properties of 4-(4-methylphenyl)-5-oxo-2H-1,2-oxazole-3-carboxylic acid?
4-(4-methylphenyl)-5-oxo-2H-1,2-oxazole-3-carboxylic acid has a molecular weight of 219.20 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-5-oxo-2H-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 105473496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).