3-oxido-5-(pyridin-3-ylmethyl)-4H-pyrrolo[3,4-c][1,2,5]oxadiazol-3-ium-6-one

C10H8N4O3 — CID 18957963

IUPAC3-oxido-5-(pyridin-3-ylmethyl)-4H-pyrrolo[3,4-c][1,2,5]oxadiazol-3-ium-6-one
SMILESO=C1c2no[n+]([O-])c2CN1Cc1cccnc1
InChIInChI=1S/C10H8N4O3/c15-10-9-8(14(16)17-12-9)6-13(10)5-7-2-1-3-11-4-7/h1-4H,5-6H2
InChIKeyZINGRGPBJJREEM-UHFFFAOYSA-N
MW232.20 g/mol
LogP-0.14
Rot. Bonds2

About 3-oxido-5-(pyridin-3-ylmethyl)-4H-pyrrolo[3,4-c][1,2,5]oxadiazol-3-ium-6-one

3-oxido-5-(pyridin-3-ylmethyl)-4H-pyrrolo[3,4-c][1,2,5]oxadiazol-3-ium-6-one (PubChem CID 18957963) has the molecular formula C10H8N4O3 and a molecular weight of 232.20 g/mol. Its IUPAC name is 3-oxido-5-(pyridin-3-ylmethyl)-4H-pyrrolo[3,4-c][1,2,5]oxadiazol-3-ium-6-one.

Molecular Properties

Compound Name3-oxido-5-(pyridin-3-ylmethyl)-4H-pyrrolo[3,4-c][1,2,5]oxadiazol-3-ium-6-one
PubChem CID18957963
Molecular FormulaC10H8N4O3
Molecular Weight232.20 g/mol
Exact Mass232.06
IUPAC Name3-oxido-5-(pyridin-3-ylmethyl)-4H-pyrrolo[3,4-c][1,2,5]oxadiazol-3-ium-6-one
SMILESO=C1c2no[n+]([O-])c2CN1Cc1cccnc1
InChIInChI=1S/C10H8N4O3/c15-10-9-8(14(16)17-12-9)6-13(10)5-7-2-1-3-11-4-7/h1-4H,5-6H2
InChIKeyZINGRGPBJJREEM-UHFFFAOYSA-N
XLogP-0.14
TPSA86.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(1R,5S,6R,7R)-4-oxo-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18554921
2-(pyridin-3-ylmethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 80732544
4-hydroxy-1-(pyridin-3-ylmethyl)piperidin-2-one
CID 117013986
(3aS,6aR)-2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124813138
12-deuterio-11-pyridin-4-yl-5-(pyridin-3-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9-diene-2,6-dione
CID 175699766
(4S)-4-(4-fluorophenyl)-1-methyl-6-(pyridin-3-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
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2-(pyridin-3-ylmethyl)pyridazin-3-one
CID 126857261
2-(pyridin-3-ylmethyl)pyrazol-3-amine
CID 1096899
4-(2,3-dichlorophenyl)-1-methyl-6-(pyridin-3-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42792903
7-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(pyridin-3-ylmethyl)-3H-isoindol-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-oxido-5-(pyridin-3-ylmethyl)-4H-pyrrolo[3,4-c][1,2,5]oxadiazol-3-ium-6-one?
The IUPAC name of 3-oxido-5-(pyridin-3-ylmethyl)-4H-pyrrolo[3,4-c][1,2,5]oxadiazol-3-ium-6-one (CID 18957963) is 3-oxido-5-(pyridin-3-ylmethyl)-4H-pyrrolo[3,4-c][1,2,5]oxadiazol-3-ium-6-one.
What is the SMILES notation for 3-oxido-5-(pyridin-3-ylmethyl)-4H-pyrrolo[3,4-c][1,2,5]oxadiazol-3-ium-6-one?
The canonical SMILES for 3-oxido-5-(pyridin-3-ylmethyl)-4H-pyrrolo[3,4-c][1,2,5]oxadiazol-3-ium-6-one is O=C1c2no[n+]([O-])c2CN1Cc1cccnc1.
What is the InChIKey of 3-oxido-5-(pyridin-3-ylmethyl)-4H-pyrrolo[3,4-c][1,2,5]oxadiazol-3-ium-6-one?
The InChIKey is ZINGRGPBJJREEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O3/c15-10-9-8(14(16)17-12-9)6-13(10)5-7-2-1-3-11-4-7/h1-4H,5-6H2.
What are the key properties of 3-oxido-5-(pyridin-3-ylmethyl)-4H-pyrrolo[3,4-c][1,2,5]oxadiazol-3-ium-6-one?
3-oxido-5-(pyridin-3-ylmethyl)-4H-pyrrolo[3,4-c][1,2,5]oxadiazol-3-ium-6-one has a molecular weight of 232.20 g/mol, XLogP of -0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxido-5-(pyridin-3-ylmethyl)-4H-pyrrolo[3,4-c][1,2,5]oxadiazol-3-ium-6-one is sourced from PubChem (CID 18957963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).