4H-1,3-oxazol-5-one

C6H6N2O4 — CID 67918221

IUPAC4H-1,3-oxazol-5-one
SMILESO=C1CN=CO1.O=C1CN=CO1
InChIInChI=1S/2C3H3NO2/c2*5-3-1-4-2-6-3/h2*2H,1H2
InChIKeyAZEHLKKUJHYTGP-UHFFFAOYSA-N
MW170.12 g/mol
LogP-0.86
Rot. Bonds

About 4H-1,3-oxazol-5-one

4H-1,3-oxazol-5-one (PubChem CID 67918221) has the molecular formula C6H6N2O4 and a molecular weight of 170.12 g/mol. Its IUPAC name is 4H-1,3-oxazol-5-one.

Molecular Properties

Compound Name4H-1,3-oxazol-5-one
PubChem CID67918221
Molecular FormulaC6H6N2O4
Molecular Weight170.12 g/mol
Exact Mass170.03
IUPAC Name4H-1,3-oxazol-5-one
SMILESO=C1CN=CO1.O=C1CN=CO1
InChIInChI=1S/2C3H3NO2/c2*5-3-1-4-2-6-3/h2*2H,1H2
InChIKeyAZEHLKKUJHYTGP-UHFFFAOYSA-N
XLogP-0.86
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4H-1,3-oxazol-5-one?
The IUPAC name of 4H-1,3-oxazol-5-one (CID 67918221) is 4H-1,3-oxazol-5-one.
What is the SMILES notation for 4H-1,3-oxazol-5-one?
The canonical SMILES for 4H-1,3-oxazol-5-one is O=C1CN=CO1.O=C1CN=CO1.
What is the InChIKey of 4H-1,3-oxazol-5-one?
The InChIKey is AZEHLKKUJHYTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H3NO2/c2*5-3-1-4-2-6-3/h2*2H,1H2.
What are the key properties of 4H-1,3-oxazol-5-one?
4H-1,3-oxazol-5-one has a molecular weight of 170.12 g/mol, XLogP of -0.86, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-1,3-oxazol-5-one is sourced from PubChem (CID 67918221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).