3-methyl-1,2-oxazole-4,5-dicarboxylic acid

C6H5NO5 — CID 5325771

IUPAC3-methyl-1,2-oxazole-4,5-dicarboxylic acid
SMILESCc1noc(C(=O)O)c1C(=O)O
InChIInChI=1S/C6H5NO5/c1-2-3(5(8)9)4(6(10)11)12-7-2/h1H3,(H,8,9)(H,10,11)
InChIKeyPMPPVMJSTKRCSC-UHFFFAOYSA-N
MW171.11 g/mol
LogP0.38
Rot. Bonds2

About 3-methyl-1,2-oxazole-4,5-dicarboxylic acid

3-methyl-1,2-oxazole-4,5-dicarboxylic acid (PubChem CID 5325771) has the molecular formula C6H5NO5 and a molecular weight of 171.11 g/mol. Its IUPAC name is 3-methyl-1,2-oxazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name3-methyl-1,2-oxazole-4,5-dicarboxylic acid
PubChem CID5325771
Molecular FormulaC6H5NO5
Molecular Weight171.11 g/mol
Exact Mass171.02
IUPAC Name3-methyl-1,2-oxazole-4,5-dicarboxylic acid
SMILESCc1noc(C(=O)O)c1C(=O)O
InChIInChI=1S/C6H5NO5/c1-2-3(5(8)9)4(6(10)11)12-7-2/h1H3,(H,8,9)(H,10,11)
InChIKeyPMPPVMJSTKRCSC-UHFFFAOYSA-N
XLogP0.38
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.11
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2-oxazole-4,5-dicarboxylic acid?
The IUPAC name of 3-methyl-1,2-oxazole-4,5-dicarboxylic acid (CID 5325771) is 3-methyl-1,2-oxazole-4,5-dicarboxylic acid.
What is the SMILES notation for 3-methyl-1,2-oxazole-4,5-dicarboxylic acid?
The canonical SMILES for 3-methyl-1,2-oxazole-4,5-dicarboxylic acid is Cc1noc(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-methyl-1,2-oxazole-4,5-dicarboxylic acid?
The InChIKey is PMPPVMJSTKRCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO5/c1-2-3(5(8)9)4(6(10)11)12-7-2/h1H3,(H,8,9)(H,10,11).
What are the key properties of 3-methyl-1,2-oxazole-4,5-dicarboxylic acid?
3-methyl-1,2-oxazole-4,5-dicarboxylic acid has a molecular weight of 171.11 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2-oxazole-4,5-dicarboxylic acid is sourced from PubChem (CID 5325771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).