3-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one

C10H10N4O3 — CID 136696552

IUPAC3-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one
SMILESO=C1CCOCC1c1nc(-c2ncc[nH]2)no1
InChIInChI=1S/C10H10N4O3/c15-7-1-4-16-5-6(7)10-13-9(14-17-10)8-11-2-3-12-8/h2-3,6H,1,4-5H2,(H,11,12)
InChIKeyDQIFQSGCNXHOAA-UHFFFAOYSA-N
MW234.21 g/mol
LogP0.53
Rot. Bonds2

About 3-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one

3-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one (PubChem CID 136696552) has the molecular formula C10H10N4O3 and a molecular weight of 234.21 g/mol. Its IUPAC name is 3-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one.

Molecular Properties

Compound Name3-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one
PubChem CID136696552
Molecular FormulaC10H10N4O3
Molecular Weight234.21 g/mol
Exact Mass234.08
IUPAC Name3-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one
SMILESO=C1CCOCC1c1nc(-c2ncc[nH]2)no1
InChIInChI=1S/C10H10N4O3/c15-7-1-4-16-5-6(7)10-13-9(14-17-10)8-11-2-3-12-8/h2-3,6H,1,4-5H2,(H,11,12)
InChIKeyDQIFQSGCNXHOAA-UHFFFAOYSA-N
XLogP0.53
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 107504613
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 106473824
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 106473823
3-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 106473984
3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 107915760
3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 106473822
3-(1H-imidazol-2-yl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 136746255
3-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)oxan-4-one
CID 106473905
3-(1H-imidazol-2-yl)-5-methyl-1,2,4-oxadiazole
CID 137219999
4-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide
CID 136531175
5-(2-azaspiro[4.5]decan-4-yl)-3-(1H-imidazol-2-yl)-1,2,4-oxadiazole
CID 138006780
3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 106473911

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one?
The IUPAC name of 3-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one (CID 136696552) is 3-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one.
What is the SMILES notation for 3-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one?
The canonical SMILES for 3-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one is O=C1CCOCC1c1nc(-c2ncc[nH]2)no1.
What is the InChIKey of 3-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one?
The InChIKey is DQIFQSGCNXHOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3/c15-7-1-4-16-5-6(7)10-13-9(14-17-10)8-11-2-3-12-8/h2-3,6H,1,4-5H2,(H,11,12).
What are the key properties of 3-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one?
3-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one has a molecular weight of 234.21 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]oxan-4-one is sourced from PubChem (CID 136696552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).