3-butyl-5-phenyl-1,3,4-oxadiazol-2-one

C12H14N2O2 — CID 14816002

IUPAC3-butyl-5-phenyl-1,3,4-oxadiazol-2-one
SMILESCCCCn1nc(-c2ccccc2)oc1=O
InChIInChI=1S/C12H14N2O2/c1-2-3-9-14-12(15)16-11(13-14)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChIKeyUXJWEHUDVOPMPC-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.30
Rot. Bonds4

About 3-butyl-5-phenyl-1,3,4-oxadiazol-2-one

3-butyl-5-phenyl-1,3,4-oxadiazol-2-one (PubChem CID 14816002) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-butyl-5-phenyl-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-butyl-5-phenyl-1,3,4-oxadiazol-2-one
PubChem CID14816002
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name3-butyl-5-phenyl-1,3,4-oxadiazol-2-one
SMILESCCCCn1nc(-c2ccccc2)oc1=O
InChIInChI=1S/C12H14N2O2/c1-2-3-9-14-12(15)16-11(13-14)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChIKeyUXJWEHUDVOPMPC-UHFFFAOYSA-N
XLogP2.30
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-phenyl-3-(trimethylsilylmethyl)-1,3,4-oxadiazol-2-one
CID 134106929
3-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)propanamide
CID 51108219
3-[2-(4-methylphenyl)sulfonylethyl]-5-phenyl-1,3,4-oxadiazol-2-one
CID 3746046
3-[(4-methylphenyl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazol-2-one
CID 3700631
3-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-5-phenyl-1,3,4-oxadiazol-2-one
CID 36694091
2-[2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]ethyl]isoindole-1,3-dione
CID 27039673
[2-(dimethylamino)-2-oxoethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 8835595
3-[[(2S)-2-methylmorpholin-4-yl]methyl]-5-phenyl-1,3,4-oxadiazol-2-one
CID 36697538
5-(4-fluorophenyl)-3-[3-(4-methoxyphenoxy)propyl]-1,3,4-oxadiazol-2-one
CID 24599512
5-(4-ethyl-3-phenylphenyl)-3-methyl-1,3,4-oxadiazol-2-one
CID 150315634
phenacyl 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 7578667
6-butyl-3-methyl-4-phenyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
CID 23279707

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-phenyl-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-butyl-5-phenyl-1,3,4-oxadiazol-2-one (CID 14816002) is 3-butyl-5-phenyl-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-butyl-5-phenyl-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-butyl-5-phenyl-1,3,4-oxadiazol-2-one is CCCCn1nc(-c2ccccc2)oc1=O.
What is the InChIKey of 3-butyl-5-phenyl-1,3,4-oxadiazol-2-one?
The InChIKey is UXJWEHUDVOPMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-2-3-9-14-12(15)16-11(13-14)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3.
What are the key properties of 3-butyl-5-phenyl-1,3,4-oxadiazol-2-one?
3-butyl-5-phenyl-1,3,4-oxadiazol-2-one has a molecular weight of 218.26 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-phenyl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 14816002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).