2-propan-2-yl-4H-1,3-oxazol-5-one

C6H9NO2 — CID 536511

IUPAC2-propan-2-yl-4H-1,3-oxazol-5-one
SMILESCC(C)C1=NCC(=O)O1
InChIInChI=1S/C6H9NO2/c1-4(2)6-7-3-5(8)9-6/h4H,3H2,1-2H3
InChIKeyODBMUGHHORVMPY-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.60
Rot. Bonds1

About 2-propan-2-yl-4H-1,3-oxazol-5-one

2-propan-2-yl-4H-1,3-oxazol-5-one (PubChem CID 536511) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 2-propan-2-yl-4H-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-propan-2-yl-4H-1,3-oxazol-5-one
PubChem CID536511
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name2-propan-2-yl-4H-1,3-oxazol-5-one
SMILESCC(C)C1=NCC(=O)O1
InChIInChI=1S/C6H9NO2/c1-4(2)6-7-3-5(8)9-6/h4H,3H2,1-2H3
InChIKeyODBMUGHHORVMPY-UHFFFAOYSA-N
XLogP0.60
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4H-1,3-oxazol-5-one?
The IUPAC name of 2-propan-2-yl-4H-1,3-oxazol-5-one (CID 536511) is 2-propan-2-yl-4H-1,3-oxazol-5-one.
What is the SMILES notation for 2-propan-2-yl-4H-1,3-oxazol-5-one?
The canonical SMILES for 2-propan-2-yl-4H-1,3-oxazol-5-one is CC(C)C1=NCC(=O)O1.
What is the InChIKey of 2-propan-2-yl-4H-1,3-oxazol-5-one?
The InChIKey is ODBMUGHHORVMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-4(2)6-7-3-5(8)9-6/h4H,3H2,1-2H3.
What are the key properties of 2-propan-2-yl-4H-1,3-oxazol-5-one?
2-propan-2-yl-4H-1,3-oxazol-5-one has a molecular weight of 127.14 g/mol, XLogP of 0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4H-1,3-oxazol-5-one is sourced from PubChem (CID 536511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).