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

C7H11NO2 — CID 126976959

IUPAC3-butan-2-yl-4H-1,2-oxazol-5-one
SMILESCCC(C)C1=NOC(=O)C1
InChIInChI=1S/C7H11NO2/c1-3-5(2)6-4-7(9)10-8-6/h5H,3-4H2,1-2H3
InChIKeyVBLMQXHRQQAGDB-UHFFFAOYSA-N
MW141.17 g/mol
LogP1.34
Rot. Bonds2

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

3-butan-2-yl-4H-1,2-oxazol-5-one (PubChem CID 126976959) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 3-butan-2-yl-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-butan-2-yl-4H-1,2-oxazol-5-one
PubChem CID126976959
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name3-butan-2-yl-4H-1,2-oxazol-5-one
SMILESCCC(C)C1=NOC(=O)C1
InChIInChI=1S/C7H11NO2/c1-3-5(2)6-4-7(9)10-8-6/h5H,3-4H2,1-2H3
InChIKeyVBLMQXHRQQAGDB-UHFFFAOYSA-N
XLogP1.34
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-4H-1,2-oxazol-5-one?
The IUPAC name of 3-butan-2-yl-4H-1,2-oxazol-5-one (CID 126976959) is 3-butan-2-yl-4H-1,2-oxazol-5-one.
What is the SMILES notation for 3-butan-2-yl-4H-1,2-oxazol-5-one?
The canonical SMILES for 3-butan-2-yl-4H-1,2-oxazol-5-one is CCC(C)C1=NOC(=O)C1.
What is the InChIKey of 3-butan-2-yl-4H-1,2-oxazol-5-one?
The InChIKey is VBLMQXHRQQAGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-3-5(2)6-4-7(9)10-8-6/h5H,3-4H2,1-2H3.
What are the key properties of 3-butan-2-yl-4H-1,2-oxazol-5-one?
3-butan-2-yl-4H-1,2-oxazol-5-one has a molecular weight of 141.17 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-4H-1,2-oxazol-5-one is sourced from PubChem (CID 126976959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).