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

C15H24N6O6 — CID 160912900

IUPAC3-propan-2-yl-4H-1,2,4-oxadiazol-5-one
SMILESCC(C)c1noc(=O)[nH]1.CC(C)c1noc(=O)[nH]1.CC(C)c1noc(=O)[nH]1
InChIInChI=1S/3C5H8N2O2/c3*1-3(2)4-6-5(8)9-7-4/h3*3H,1-2H3,(H,6,7,8)
InChIKeySRAFFPNUZGVMQA-UHFFFAOYSA-N
MW384.39 g/mol
LogP1.46
Rot. Bonds3

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

3-propan-2-yl-4H-1,2,4-oxadiazol-5-one (PubChem CID 160912900) has the molecular formula C15H24N6O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is 3-propan-2-yl-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-propan-2-yl-4H-1,2,4-oxadiazol-5-one
PubChem CID160912900
Molecular FormulaC15H24N6O6
Molecular Weight384.39 g/mol
Exact Mass384.18
IUPAC Name3-propan-2-yl-4H-1,2,4-oxadiazol-5-one
SMILESCC(C)c1noc(=O)[nH]1.CC(C)c1noc(=O)[nH]1.CC(C)c1noc(=O)[nH]1
InChIInChI=1S/3C5H8N2O2/c3*1-3(2)4-6-5(8)9-7-4/h3*3H,1-2H3,(H,6,7,8)
InChIKeySRAFFPNUZGVMQA-UHFFFAOYSA-N
XLogP1.46
TPSA176.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-propan-2-yl-4H-1,2,4-oxadiazol-5-one (CID 160912900) is 3-propan-2-yl-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-propan-2-yl-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-propan-2-yl-4H-1,2,4-oxadiazol-5-one is CC(C)c1noc(=O)[nH]1.CC(C)c1noc(=O)[nH]1.CC(C)c1noc(=O)[nH]1.
What is the InChIKey of 3-propan-2-yl-4H-1,2,4-oxadiazol-5-one?
The InChIKey is SRAFFPNUZGVMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/3C5H8N2O2/c3*1-3(2)4-6-5(8)9-7-4/h3*3H,1-2H3,(H,6,7,8).
What are the key properties of 3-propan-2-yl-4H-1,2,4-oxadiazol-5-one?
3-propan-2-yl-4H-1,2,4-oxadiazol-5-one has a molecular weight of 384.39 g/mol, XLogP of 1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 160912900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).