bis(3-propan-2-yl-4H-1,2,4-oxadiazol-5-one);3-propan-2-yl-4H-1,2-oxazol-5-one

C16H25N5O6 — CID 158110699

IUPACbis(3-propan-2-yl-4H-1,2,4-oxadiazol-5-one);3-propan-2-yl-4H-1,2-oxazol-5-one
SMILESCC(C)C1=NOC(=O)C1.CC(C)c1noc(=O)[nH]1.CC(C)c1noc(=O)[nH]1
InChIInChI=1S/C6H9NO2.2C5H8N2O2/c1-4(2)5-3-6(8)9-7-5;2*1-3(2)4-6-5(8)9-7-4/h4H,3H2,1-2H3;2*3H,1-2H3,(H,6,7,8)
InChIKeyFQJWZWPJAYJFRW-UHFFFAOYSA-N
MW383.41 g/mol
LogP1.92
Rot. Bonds3

About bis(3-propan-2-yl-4H-1,2,4-oxadiazol-5-one);3-propan-2-yl-4H-1,2-oxazol-5-one

bis(3-propan-2-yl-4H-1,2,4-oxadiazol-5-one);3-propan-2-yl-4H-1,2-oxazol-5-one (PubChem CID 158110699) has the molecular formula C16H25N5O6 and a molecular weight of 383.41 g/mol. Its IUPAC name is bis(3-propan-2-yl-4H-1,2,4-oxadiazol-5-one);3-propan-2-yl-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Namebis(3-propan-2-yl-4H-1,2,4-oxadiazol-5-one);3-propan-2-yl-4H-1,2-oxazol-5-one
PubChem CID158110699
Molecular FormulaC16H25N5O6
Molecular Weight383.41 g/mol
Exact Mass383.18
IUPAC Namebis(3-propan-2-yl-4H-1,2,4-oxadiazol-5-one);3-propan-2-yl-4H-1,2-oxazol-5-one
SMILESCC(C)C1=NOC(=O)C1.CC(C)c1noc(=O)[nH]1.CC(C)c1noc(=O)[nH]1
InChIInChI=1S/C6H9NO2.2C5H8N2O2/c1-4(2)5-3-6(8)9-7-5;2*1-3(2)4-6-5(8)9-7-4/h4H,3H2,1-2H3;2*3H,1-2H3,(H,6,7,8)
InChIKeyFQJWZWPJAYJFRW-UHFFFAOYSA-N
XLogP1.92
TPSA156.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-tert-butyl-4H-1,2,4-oxadiazol-5-one;3-tert-butyl-4H-1,2-oxazol-5-one
CID 161206790

Frequently Asked Questions

What is the IUPAC name of bis(3-propan-2-yl-4H-1,2,4-oxadiazol-5-one);3-propan-2-yl-4H-1,2-oxazol-5-one?
The IUPAC name of bis(3-propan-2-yl-4H-1,2,4-oxadiazol-5-one);3-propan-2-yl-4H-1,2-oxazol-5-one (CID 158110699) is bis(3-propan-2-yl-4H-1,2,4-oxadiazol-5-one);3-propan-2-yl-4H-1,2-oxazol-5-one.
What is the SMILES notation for bis(3-propan-2-yl-4H-1,2,4-oxadiazol-5-one);3-propan-2-yl-4H-1,2-oxazol-5-one?
The canonical SMILES for bis(3-propan-2-yl-4H-1,2,4-oxadiazol-5-one);3-propan-2-yl-4H-1,2-oxazol-5-one is CC(C)C1=NOC(=O)C1.CC(C)c1noc(=O)[nH]1.CC(C)c1noc(=O)[nH]1.
What is the InChIKey of bis(3-propan-2-yl-4H-1,2,4-oxadiazol-5-one);3-propan-2-yl-4H-1,2-oxazol-5-one?
The InChIKey is FQJWZWPJAYJFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2.2C5H8N2O2/c1-4(2)5-3-6(8)9-7-5;2*1-3(2)4-6-5(8)9-7-4/h4H,3H2,1-2H3;2*3H,1-2H3,(H,6,7,8).
What are the key properties of bis(3-propan-2-yl-4H-1,2,4-oxadiazol-5-one);3-propan-2-yl-4H-1,2-oxazol-5-one?
bis(3-propan-2-yl-4H-1,2,4-oxadiazol-5-one);3-propan-2-yl-4H-1,2-oxazol-5-one has a molecular weight of 383.41 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-propan-2-yl-4H-1,2,4-oxadiazol-5-one);3-propan-2-yl-4H-1,2-oxazol-5-one is sourced from PubChem (CID 158110699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).