5-[4-(2H-azet-1-yl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one

C12H11N3O2 — CID 70245000

IUPAC5-[4-(2H-azet-1-yl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(N3C=CC3)cc2)CO1
InChIInChI=1S/C12H11N3O2/c16-12-14-13-11(8-17-12)9-2-4-10(5-3-9)15-6-1-7-15/h1-6H,7-8H2,(H,14,16)
InChIKeyNRSFTWWGSJKOBW-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.46
Rot. Bonds2

About 5-[4-(2H-azet-1-yl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one

5-[4-(2H-azet-1-yl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 70245000) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 5-[4-(2H-azet-1-yl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-(2H-azet-1-yl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID70245000
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name5-[4-(2H-azet-1-yl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(N3C=CC3)cc2)CO1
InChIInChI=1S/C12H11N3O2/c16-12-14-13-11(8-17-12)9-2-4-10(5-3-9)15-6-1-7-15/h1-6H,7-8H2,(H,14,16)
InChIKeyNRSFTWWGSJKOBW-UHFFFAOYSA-N
XLogP1.46
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2H-azet-1-yl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-(2H-azet-1-yl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 70245000) is 5-[4-(2H-azet-1-yl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-(2H-azet-1-yl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-(2H-azet-1-yl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is O=C1NN=C(c2ccc(N3C=CC3)cc2)CO1.
What is the InChIKey of 5-[4-(2H-azet-1-yl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is NRSFTWWGSJKOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c16-12-14-13-11(8-17-12)9-2-4-10(5-3-9)15-6-1-7-15/h1-6H,7-8H2,(H,14,16).
What are the key properties of 5-[4-(2H-azet-1-yl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-(2H-azet-1-yl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 229.24 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2H-azet-1-yl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 70245000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).