5-benzyl-1-oxido-7,8-dihydro-6H-[1,2,5]oxadiazolo[3,4-c]azepin-1-ium-4-one

C13H13N3O3 — CID 18957949

IUPAC5-benzyl-1-oxido-7,8-dihydro-6H-[1,2,5]oxadiazolo[3,4-c]azepin-1-ium-4-one
SMILESO=C1c2no[n+]([O-])c2CCCN1Cc1ccccc1
InChIInChI=1S/C13H13N3O3/c17-13-12-11(16(18)19-14-12)7-4-8-15(13)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKeyIYEIEDAOAWHVTP-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.90
Rot. Bonds2

About 5-benzyl-1-oxido-7,8-dihydro-6H-[1,2,5]oxadiazolo[3,4-c]azepin-1-ium-4-one

5-benzyl-1-oxido-7,8-dihydro-6H-[1,2,5]oxadiazolo[3,4-c]azepin-1-ium-4-one (PubChem CID 18957949) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 5-benzyl-1-oxido-7,8-dihydro-6H-[1,2,5]oxadiazolo[3,4-c]azepin-1-ium-4-one.

Molecular Properties

Compound Name5-benzyl-1-oxido-7,8-dihydro-6H-[1,2,5]oxadiazolo[3,4-c]azepin-1-ium-4-one
PubChem CID18957949
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name5-benzyl-1-oxido-7,8-dihydro-6H-[1,2,5]oxadiazolo[3,4-c]azepin-1-ium-4-one
SMILESO=C1c2no[n+]([O-])c2CCCN1Cc1ccccc1
InChIInChI=1S/C13H13N3O3/c17-13-12-11(16(18)19-14-12)7-4-8-15(13)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKeyIYEIEDAOAWHVTP-UHFFFAOYSA-N
XLogP0.90
TPSA73.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-oxido-7,8-dihydro-6H-[1,2,5]oxadiazolo[3,4-c]azepin-1-ium-4-one?
The IUPAC name of 5-benzyl-1-oxido-7,8-dihydro-6H-[1,2,5]oxadiazolo[3,4-c]azepin-1-ium-4-one (CID 18957949) is 5-benzyl-1-oxido-7,8-dihydro-6H-[1,2,5]oxadiazolo[3,4-c]azepin-1-ium-4-one.
What is the SMILES notation for 5-benzyl-1-oxido-7,8-dihydro-6H-[1,2,5]oxadiazolo[3,4-c]azepin-1-ium-4-one?
The canonical SMILES for 5-benzyl-1-oxido-7,8-dihydro-6H-[1,2,5]oxadiazolo[3,4-c]azepin-1-ium-4-one is O=C1c2no[n+]([O-])c2CCCN1Cc1ccccc1.
What is the InChIKey of 5-benzyl-1-oxido-7,8-dihydro-6H-[1,2,5]oxadiazolo[3,4-c]azepin-1-ium-4-one?
The InChIKey is IYEIEDAOAWHVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c17-13-12-11(16(18)19-14-12)7-4-8-15(13)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2.
What are the key properties of 5-benzyl-1-oxido-7,8-dihydro-6H-[1,2,5]oxadiazolo[3,4-c]azepin-1-ium-4-one?
5-benzyl-1-oxido-7,8-dihydro-6H-[1,2,5]oxadiazolo[3,4-c]azepin-1-ium-4-one has a molecular weight of 259.26 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-oxido-7,8-dihydro-6H-[1,2,5]oxadiazolo[3,4-c]azepin-1-ium-4-one is sourced from PubChem (CID 18957949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).