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

C6H9NO3 — CID 13081556

IUPAC4,5-dimethyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCC1ON=C(C(=O)O)C1C
InChIInChI=1S/C6H9NO3/c1-3-4(2)10-7-5(3)6(8)9/h3-4H,1-2H3,(H,8,9)
InChIKeyPPZHWALLWQJEGM-UHFFFAOYSA-N
MW143.14 g/mol
LogP0.48
Rot. Bonds1

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

4,5-dimethyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 13081556) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is 4,5-dimethyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name4,5-dimethyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID13081556
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Name4,5-dimethyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCC1ON=C(C(=O)O)C1C
InChIInChI=1S/C6H9NO3/c1-3-4(2)10-7-5(3)6(8)9/h3-4H,1-2H3,(H,8,9)
InChIKeyPPZHWALLWQJEGM-UHFFFAOYSA-N
XLogP0.48
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 4,5-dimethyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 13081556) is 4,5-dimethyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 4,5-dimethyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 4,5-dimethyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid is CC1ON=C(C(=O)O)C1C.
What is the InChIKey of 4,5-dimethyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is PPZHWALLWQJEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3/c1-3-4(2)10-7-5(3)6(8)9/h3-4H,1-2H3,(H,8,9).
What are the key properties of 4,5-dimethyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
4,5-dimethyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 143.14 g/mol, XLogP of 0.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 13081556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).