4-propan-2-yl-1,3-oxazole-2,5-dione

C6H7NO3 — CID 175004055

IUPAC4-propan-2-yl-1,3-oxazole-2,5-dione
SMILESCC(C)C1=NC(=O)OC1=O
InChIInChI=1S/C6H7NO3/c1-3(2)4-5(8)10-6(9)7-4/h3H,1-2H3
InChIKeyCLDSBYFIIQWUHU-UHFFFAOYSA-N
MW141.13 g/mol
LogP0.76
Rot. Bonds1

About 4-propan-2-yl-1,3-oxazole-2,5-dione

4-propan-2-yl-1,3-oxazole-2,5-dione (PubChem CID 175004055) has the molecular formula C6H7NO3 and a molecular weight of 141.13 g/mol. Its IUPAC name is 4-propan-2-yl-1,3-oxazole-2,5-dione.

Molecular Properties

Compound Name4-propan-2-yl-1,3-oxazole-2,5-dione
PubChem CID175004055
Molecular FormulaC6H7NO3
Molecular Weight141.13 g/mol
Exact Mass141.04
IUPAC Name4-propan-2-yl-1,3-oxazole-2,5-dione
SMILESCC(C)C1=NC(=O)OC1=O
InChIInChI=1S/C6H7NO3/c1-3(2)4-5(8)10-6(9)7-4/h3H,1-2H3
InChIKeyCLDSBYFIIQWUHU-UHFFFAOYSA-N
XLogP0.76
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-1,3-oxazole-2,5-dione?
The IUPAC name of 4-propan-2-yl-1,3-oxazole-2,5-dione (CID 175004055) is 4-propan-2-yl-1,3-oxazole-2,5-dione.
What is the SMILES notation for 4-propan-2-yl-1,3-oxazole-2,5-dione?
The canonical SMILES for 4-propan-2-yl-1,3-oxazole-2,5-dione is CC(C)C1=NC(=O)OC1=O.
What is the InChIKey of 4-propan-2-yl-1,3-oxazole-2,5-dione?
The InChIKey is CLDSBYFIIQWUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3/c1-3(2)4-5(8)10-6(9)7-4/h3H,1-2H3.
What are the key properties of 4-propan-2-yl-1,3-oxazole-2,5-dione?
4-propan-2-yl-1,3-oxazole-2,5-dione has a molecular weight of 141.13 g/mol, XLogP of 0.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-1,3-oxazole-2,5-dione is sourced from PubChem (CID 175004055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).