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

C12H11N3O3 — CID 18957954

IUPAC5-benzyl-3-oxido-6,7-dihydro-[1,2,5]oxadiazolo[3,4-c]pyridin-3-ium-4-one
SMILESO=C1c2c(no[n+]2[O-])CCN1Cc1ccccc1
InChIInChI=1S/C12H11N3O3/c16-12-11-10(13-18-15(11)17)6-7-14(12)8-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyQVGPRXYKHCSDRB-UHFFFAOYSA-N
MW245.24 g/mol
LogP0.51
Rot. Bonds2

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

5-benzyl-3-oxido-6,7-dihydro-[1,2,5]oxadiazolo[3,4-c]pyridin-3-ium-4-one (PubChem CID 18957954) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 5-benzyl-3-oxido-6,7-dihydro-[1,2,5]oxadiazolo[3,4-c]pyridin-3-ium-4-one.

Molecular Properties

Compound Name5-benzyl-3-oxido-6,7-dihydro-[1,2,5]oxadiazolo[3,4-c]pyridin-3-ium-4-one
PubChem CID18957954
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name5-benzyl-3-oxido-6,7-dihydro-[1,2,5]oxadiazolo[3,4-c]pyridin-3-ium-4-one
SMILESO=C1c2c(no[n+]2[O-])CCN1Cc1ccccc1
InChIInChI=1S/C12H11N3O3/c16-12-11-10(13-18-15(11)17)6-7-14(12)8-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyQVGPRXYKHCSDRB-UHFFFAOYSA-N
XLogP0.51
TPSA73.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-benzyl-3-oxido-6,7-dihydro-[1,2,5]oxadiazolo[3,4-c]pyridin-3-ium-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Methyl-3-oxido-[1,2,5]oxadiazolo[3,4-c]quinolin-3-ium-4-one
CID 387475
N-(2-(2,4-difluorophenyl)-1-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-4-piperidinyl}ethyl)-N-methylpropanamide
CID 45182543
7-(3,4-Difluorobenzyl)-2-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-2,7-diazaspiro[4.5]decane
CID 45251888
3-[2-(4-Fluorophenyl)ethyl]-1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]piperidine
CID 56875017
N-[[(3R)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,4-dimethyl-1,2,5-oxadiazole-3-carboxamide
CID 26409810
N-[[(3S)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,4-dimethyl-1,2,5-oxadiazole-3-carboxamide
CID 26409813
[(5R)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone
CID 26410222
[(5S)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone
CID 26410224
N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-N,4-dimethyl-1,2,5-oxadiazole-3-carboxamide
CID 31053385
N-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-N,4-dimethyl-1,2,5-oxadiazole-3-carboxamide
CID 31053388
[3-[1-[(2,3-Difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone
CID 45206643
N-[1-(2-fluorobenzyl)-3-piperidinyl]-N,4-dimethyl-1,2,5-oxadiazole-3-carboxamide
CID 45216388

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-oxido-6,7-dihydro-[1,2,5]oxadiazolo[3,4-c]pyridin-3-ium-4-one?
The IUPAC name of 5-benzyl-3-oxido-6,7-dihydro-[1,2,5]oxadiazolo[3,4-c]pyridin-3-ium-4-one (CID 18957954) is 5-benzyl-3-oxido-6,7-dihydro-[1,2,5]oxadiazolo[3,4-c]pyridin-3-ium-4-one.
What is the SMILES notation for 5-benzyl-3-oxido-6,7-dihydro-[1,2,5]oxadiazolo[3,4-c]pyridin-3-ium-4-one?
The canonical SMILES for 5-benzyl-3-oxido-6,7-dihydro-[1,2,5]oxadiazolo[3,4-c]pyridin-3-ium-4-one is O=C1c2c(no[n+]2[O-])CCN1Cc1ccccc1.
What is the InChIKey of 5-benzyl-3-oxido-6,7-dihydro-[1,2,5]oxadiazolo[3,4-c]pyridin-3-ium-4-one?
The InChIKey is QVGPRXYKHCSDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c16-12-11-10(13-18-15(11)17)6-7-14(12)8-9-4-2-1-3-5-9/h1-5H,6-8H2.
What are the key properties of 5-benzyl-3-oxido-6,7-dihydro-[1,2,5]oxadiazolo[3,4-c]pyridin-3-ium-4-one?
5-benzyl-3-oxido-6,7-dihydro-[1,2,5]oxadiazolo[3,4-c]pyridin-3-ium-4-one has a molecular weight of 245.24 g/mol, XLogP of 0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-oxido-6,7-dihydro-[1,2,5]oxadiazolo[3,4-c]pyridin-3-ium-4-one is sourced from PubChem (CID 18957954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).