3-(1,3-oxazol-4-yl)butan-2-one

C7H9NO2 — CID 82418390

IUPAC3-(1,3-oxazol-4-yl)butan-2-one
SMILESCC(=O)C(C)c1cocn1
InChIInChI=1S/C7H9NO2/c1-5(6(2)9)7-3-10-4-8-7/h3-5H,1-2H3
InChIKeyBQUQVZWKJNEQSM-UHFFFAOYSA-N
MW139.15 g/mol
LogP1.37
Rot. Bonds2

About 3-(1,3-oxazol-4-yl)butan-2-one

3-(1,3-oxazol-4-yl)butan-2-one (PubChem CID 82418390) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 3-(1,3-oxazol-4-yl)butan-2-one.

Molecular Properties

Compound Name3-(1,3-oxazol-4-yl)butan-2-one
PubChem CID82418390
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name3-(1,3-oxazol-4-yl)butan-2-one
SMILESCC(=O)C(C)c1cocn1
InChIInChI=1S/C7H9NO2/c1-5(6(2)9)7-3-10-4-8-7/h3-5H,1-2H3
InChIKeyBQUQVZWKJNEQSM-UHFFFAOYSA-N
XLogP1.37
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-oxazol-4-yl)butan-2-one?
The IUPAC name of 3-(1,3-oxazol-4-yl)butan-2-one (CID 82418390) is 3-(1,3-oxazol-4-yl)butan-2-one.
What is the SMILES notation for 3-(1,3-oxazol-4-yl)butan-2-one?
The canonical SMILES for 3-(1,3-oxazol-4-yl)butan-2-one is CC(=O)C(C)c1cocn1.
What is the InChIKey of 3-(1,3-oxazol-4-yl)butan-2-one?
The InChIKey is BQUQVZWKJNEQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-5(6(2)9)7-3-10-4-8-7/h3-5H,1-2H3.
What are the key properties of 3-(1,3-oxazol-4-yl)butan-2-one?
3-(1,3-oxazol-4-yl)butan-2-one has a molecular weight of 139.15 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-oxazol-4-yl)butan-2-one is sourced from PubChem (CID 82418390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).