1-cyclobutyl-7-oxidopyrrolo[2,3-b]pyridin-7-ium-3-carbonitrile

C12H11N3O — CID 66734348

IUPAC1-cyclobutyl-7-oxidopyrrolo[2,3-b]pyridin-7-ium-3-carbonitrile
SMILESN#Cc1cn(C2CCC2)c2c1ccc[n+]2[O-]
InChIInChI=1S/C12H11N3O/c13-7-9-8-14(10-3-1-4-10)12-11(9)5-2-6-15(12)16/h2,5-6,8,10H,1,3-4H2
InChIKeyPSBKTPAIVZXFDK-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.87
Rot. Bonds1

About 1-cyclobutyl-7-oxidopyrrolo[2,3-b]pyridin-7-ium-3-carbonitrile

1-cyclobutyl-7-oxidopyrrolo[2,3-b]pyridin-7-ium-3-carbonitrile (PubChem CID 66734348) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 1-cyclobutyl-7-oxidopyrrolo[2,3-b]pyridin-7-ium-3-carbonitrile.

Molecular Properties

Compound Name1-cyclobutyl-7-oxidopyrrolo[2,3-b]pyridin-7-ium-3-carbonitrile
PubChem CID66734348
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name1-cyclobutyl-7-oxidopyrrolo[2,3-b]pyridin-7-ium-3-carbonitrile
SMILESN#Cc1cn(C2CCC2)c2c1ccc[n+]2[O-]
InChIInChI=1S/C12H11N3O/c13-7-9-8-14(10-3-1-4-10)12-11(9)5-2-6-15(12)16/h2,5-6,8,10H,1,3-4H2
InChIKeyPSBKTPAIVZXFDK-UHFFFAOYSA-N
XLogP1.87
TPSA55.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-cyclobutylpyrrolo[2,3-b]pyridine-3-carbonitrile
CID 67608539
1-cyclopropylindole-3-carbonitrile
CID 118990005
1-cyclobutyl-6-methylindole-3-carbonitrile
CID 58490959
1-cyclobutyl-6-hydroxyindole-3-carbonitrile;1-cyclobutyl-6-methoxyindole-3-carbonitrile
CID 158263039
1-cyclobutyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-3-carbonitrile
CID 141203569
1-cyclopentyl-6-methylpyrrolo[3,2-b]pyridine-3-carbonitrile
CID 66734531
1-cyclohexyl-6-(4-methoxyphenyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 56951279
3-bromo-1-cyclopentyl-6-methylindole-5-carbonitrile
CID 142503232
1-cyclopropylindole-4-carbonitrile
CID 115016174
1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 86606791
8-cyano-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
CID 19776635
1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile
CID 2779160

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-7-oxidopyrrolo[2,3-b]pyridin-7-ium-3-carbonitrile?
The IUPAC name of 1-cyclobutyl-7-oxidopyrrolo[2,3-b]pyridin-7-ium-3-carbonitrile (CID 66734348) is 1-cyclobutyl-7-oxidopyrrolo[2,3-b]pyridin-7-ium-3-carbonitrile.
What is the SMILES notation for 1-cyclobutyl-7-oxidopyrrolo[2,3-b]pyridin-7-ium-3-carbonitrile?
The canonical SMILES for 1-cyclobutyl-7-oxidopyrrolo[2,3-b]pyridin-7-ium-3-carbonitrile is N#Cc1cn(C2CCC2)c2c1ccc[n+]2[O-].
What is the InChIKey of 1-cyclobutyl-7-oxidopyrrolo[2,3-b]pyridin-7-ium-3-carbonitrile?
The InChIKey is PSBKTPAIVZXFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c13-7-9-8-14(10-3-1-4-10)12-11(9)5-2-6-15(12)16/h2,5-6,8,10H,1,3-4H2.
What are the key properties of 1-cyclobutyl-7-oxidopyrrolo[2,3-b]pyridin-7-ium-3-carbonitrile?
1-cyclobutyl-7-oxidopyrrolo[2,3-b]pyridin-7-ium-3-carbonitrile has a molecular weight of 213.24 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-7-oxidopyrrolo[2,3-b]pyridin-7-ium-3-carbonitrile is sourced from PubChem (CID 66734348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).