4-[(1,5-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium-2-yl)methoxy]benzonitrile

C16H14N4O2 — CID 18412428

IUPAC4-[(1,5-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium-2-yl)methoxy]benzonitrile
SMILESCc1ccc2c(nc(COc3ccc(C#N)cc3)n2C)[n+]1[O-]
InChIInChI=1S/C16H14N4O2/c1-11-3-8-14-16(20(11)21)18-15(19(14)2)10-22-13-6-4-12(9-17)5-7-13/h3-8H,10H2,1-2H3
InChIKeyQFZPEPCSIDYRAI-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.97
Rot. Bonds3

About 4-[(1,5-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium-2-yl)methoxy]benzonitrile

4-[(1,5-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium-2-yl)methoxy]benzonitrile (PubChem CID 18412428) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-[(1,5-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium-2-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name4-[(1,5-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium-2-yl)methoxy]benzonitrile
PubChem CID18412428
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name4-[(1,5-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium-2-yl)methoxy]benzonitrile
SMILESCc1ccc2c(nc(COc3ccc(C#N)cc3)n2C)[n+]1[O-]
InChIInChI=1S/C16H14N4O2/c1-11-3-8-14-16(20(11)21)18-15(19(14)2)10-22-13-6-4-12(9-17)5-7-13/h3-8H,10H2,1-2H3
InChIKeyQFZPEPCSIDYRAI-UHFFFAOYSA-N
XLogP1.97
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,5-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium-2-yl)methoxy]benzonitrile?
The IUPAC name of 4-[(1,5-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium-2-yl)methoxy]benzonitrile (CID 18412428) is 4-[(1,5-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium-2-yl)methoxy]benzonitrile.
What is the SMILES notation for 4-[(1,5-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium-2-yl)methoxy]benzonitrile?
The canonical SMILES for 4-[(1,5-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium-2-yl)methoxy]benzonitrile is Cc1ccc2c(nc(COc3ccc(C#N)cc3)n2C)[n+]1[O-].
What is the InChIKey of 4-[(1,5-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium-2-yl)methoxy]benzonitrile?
The InChIKey is QFZPEPCSIDYRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c1-11-3-8-14-16(20(11)21)18-15(19(14)2)10-22-13-6-4-12(9-17)5-7-13/h3-8H,10H2,1-2H3.
What are the key properties of 4-[(1,5-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium-2-yl)methoxy]benzonitrile?
4-[(1,5-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium-2-yl)methoxy]benzonitrile has a molecular weight of 294.31 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,5-dimethyl-4-oxidoimidazo[4,5-b]pyridin-4-ium-2-yl)methoxy]benzonitrile is sourced from PubChem (CID 18412428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).