3-methyl-1,2-oxazole-4-carboxylic acid

C5H5NO3 — CID 4589692

IUPAC3-methyl-1,2-oxazole-4-carboxylic acid
SMILESCc1nocc1C(=O)O
InChIInChI=1S/C5H5NO3/c1-3-4(5(7)8)2-9-6-3/h2H,1H3,(H,7,8)
InChIKeyYBLSBWHFPXDRHC-UHFFFAOYSA-N
MW127.10 g/mol
LogP0.68
Rot. Bonds1

About 3-methyl-1,2-oxazole-4-carboxylic acid

3-methyl-1,2-oxazole-4-carboxylic acid (PubChem CID 4589692) has the molecular formula C5H5NO3 and a molecular weight of 127.10 g/mol. Its IUPAC name is 3-methyl-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1,2-oxazole-4-carboxylic acid
PubChem CID4589692
Molecular FormulaC5H5NO3
Molecular Weight127.10 g/mol
Exact Mass127.03
IUPAC Name3-methyl-1,2-oxazole-4-carboxylic acid
SMILESCc1nocc1C(=O)O
InChIInChI=1S/C5H5NO3/c1-3-4(5(7)8)2-9-6-3/h2H,1H3,(H,7,8)
InChIKeyYBLSBWHFPXDRHC-UHFFFAOYSA-N
XLogP0.68
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.10
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-methyl-1,2-oxazole-4-carboxylic acid (CID 4589692) is 3-methyl-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-1,2-oxazole-4-carboxylic acid is Cc1nocc1C(=O)O.
What is the InChIKey of 3-methyl-1,2-oxazole-4-carboxylic acid?
The InChIKey is YBLSBWHFPXDRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO3/c1-3-4(5(7)8)2-9-6-3/h2H,1H3,(H,7,8).
What are the key properties of 3-methyl-1,2-oxazole-4-carboxylic acid?
3-methyl-1,2-oxazole-4-carboxylic acid has a molecular weight of 127.10 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 4589692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).