4,5-dimethyl-1,2-oxazole-3-carboxylic acid

C6H7NO3 — CID 7018552

IUPAC4,5-dimethyl-1,2-oxazole-3-carboxylic acid
SMILESCc1onc(C(=O)O)c1C
InChIInChI=1S/C6H7NO3/c1-3-4(2)10-7-5(3)6(8)9/h1-2H3,(H,8,9)
InChIKeyKLPASEZGNSBTBD-UHFFFAOYSA-N
MW141.13 g/mol
LogP0.99
Rot. Bonds1

About 4,5-dimethyl-1,2-oxazole-3-carboxylic acid

4,5-dimethyl-1,2-oxazole-3-carboxylic acid (PubChem CID 7018552) has the molecular formula C6H7NO3 and a molecular weight of 141.13 g/mol. Its IUPAC name is 4,5-dimethyl-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name4,5-dimethyl-1,2-oxazole-3-carboxylic acid
PubChem CID7018552
Molecular FormulaC6H7NO3
Molecular Weight141.13 g/mol
Exact Mass141.04
IUPAC Name4,5-dimethyl-1,2-oxazole-3-carboxylic acid
SMILESCc1onc(C(=O)O)c1C
InChIInChI=1S/C6H7NO3/c1-3-4(2)10-7-5(3)6(8)9/h1-2H3,(H,8,9)
InChIKeyKLPASEZGNSBTBD-UHFFFAOYSA-N
XLogP0.99
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 4,5-dimethyl-1,2-oxazole-3-carboxylic acid (CID 7018552) is 4,5-dimethyl-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 4,5-dimethyl-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 4,5-dimethyl-1,2-oxazole-3-carboxylic acid is Cc1onc(C(=O)O)c1C.
What is the InChIKey of 4,5-dimethyl-1,2-oxazole-3-carboxylic acid?
The InChIKey is KLPASEZGNSBTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3/c1-3-4(2)10-7-5(3)6(8)9/h1-2H3,(H,8,9).
What are the key properties of 4,5-dimethyl-1,2-oxazole-3-carboxylic acid?
4,5-dimethyl-1,2-oxazole-3-carboxylic acid has a molecular weight of 141.13 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 7018552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).