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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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).