3-benzyl-1-(oxadiazol-5-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione

C14H11N3O3 — CID 66803821

IUPAC3-benzyl-1-(oxadiazol-5-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2CC2(c2cnno2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C14H11N3O3/c18-12-10-6-14(10,11-7-15-16-20-11)13(19)17(12)8-9-4-2-1-3-5-9/h1-5,7,10H,6,8H2
InChIKeyLFFRBIOCJPKSTD-UHFFFAOYSA-N
MW269.26 g/mol
LogP0.90
Rot. Bonds3

About 3-benzyl-1-(oxadiazol-5-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione

3-benzyl-1-(oxadiazol-5-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 66803821) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 3-benzyl-1-(oxadiazol-5-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-benzyl-1-(oxadiazol-5-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID66803821
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Name3-benzyl-1-(oxadiazol-5-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2CC2(c2cnno2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C14H11N3O3/c18-12-10-6-14(10,11-7-15-16-20-11)13(19)17(12)8-9-4-2-1-3-5-9/h1-5,7,10H,6,8H2
InChIKeyLFFRBIOCJPKSTD-UHFFFAOYSA-N
XLogP0.90
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3,4-bis(trimethylsilyl)pyrrolidine-2,5-dione
CID 10544651
3-benzyl-1-(3-methylphenyl)-3-azabicyclo[3.1.1]heptane-2,4-dione
CID 14838169
3-(2,2-dimethylpropyl)-1-phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 14068960
(4R)-1-benzyl-4-hydroxy-3,3-dimethylpyrrolidine-2,5-dione
CID 100953267
(1R,2S,6S,7R)-4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23308446
1-benzyl-3,3,4,4,5,5-hexafluoropiperidine-2,6-dione
CID 86616586
(3R,3aS,6aS)-5-benzyl-3,3a-diphenyl-1,2,3,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 175865278
(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946
(6R,7aS)-2,3'-dibenzylspiro[7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-6,5'-imidazole]-1,3,4'-trione
CID 134864137
(3aS,7aR)-2-benzyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 795274
1-benzyl-3-(benzylamino)azetidin-2-one
CID 86116144
(3aR,4R,7S,7aR)-2-benzyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 124910195

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(oxadiazol-5-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-benzyl-1-(oxadiazol-5-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 66803821) is 3-benzyl-1-(oxadiazol-5-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-benzyl-1-(oxadiazol-5-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-benzyl-1-(oxadiazol-5-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione is O=C1C2CC2(c2cnno2)C(=O)N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-1-(oxadiazol-5-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is LFFRBIOCJPKSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c18-12-10-6-14(10,11-7-15-16-20-11)13(19)17(12)8-9-4-2-1-3-5-9/h1-5,7,10H,6,8H2.
What are the key properties of 3-benzyl-1-(oxadiazol-5-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-benzyl-1-(oxadiazol-5-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 269.26 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(oxadiazol-5-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 66803821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).