2,3,4,4a,5,7-hexahydro-1H-pyrano[4,3-b]pyridine-3-carbonitrile

C9H12N2O — CID 141286933

IUPAC2,3,4,4a,5,7-hexahydro-1H-pyrano[4,3-b]pyridine-3-carbonitrile
SMILESN#CC1CNC2=CCOCC2C1
InChIInChI=1S/C9H12N2O/c10-4-7-3-8-6-12-2-1-9(8)11-5-7/h1,7-8,11H,2-3,5-6H2
InChIKeyQNMJQZCYFLOGRS-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.65
Rot. Bonds

About 2,3,4,4a,5,7-hexahydro-1H-pyrano[4,3-b]pyridine-3-carbonitrile

2,3,4,4a,5,7-hexahydro-1H-pyrano[4,3-b]pyridine-3-carbonitrile (PubChem CID 141286933) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 2,3,4,4a,5,7-hexahydro-1H-pyrano[4,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2,3,4,4a,5,7-hexahydro-1H-pyrano[4,3-b]pyridine-3-carbonitrile
PubChem CID141286933
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name2,3,4,4a,5,7-hexahydro-1H-pyrano[4,3-b]pyridine-3-carbonitrile
SMILESN#CC1CNC2=CCOCC2C1
InChIInChI=1S/C9H12N2O/c10-4-7-3-8-6-12-2-1-9(8)11-5-7/h1,7-8,11H,2-3,5-6H2
InChIKeyQNMJQZCYFLOGRS-UHFFFAOYSA-N
XLogP0.65
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,7-hexahydro-1H-pyrano[4,3-b]pyridine-3-carbonitrile?
The IUPAC name of 2,3,4,4a,5,7-hexahydro-1H-pyrano[4,3-b]pyridine-3-carbonitrile (CID 141286933) is 2,3,4,4a,5,7-hexahydro-1H-pyrano[4,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 2,3,4,4a,5,7-hexahydro-1H-pyrano[4,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 2,3,4,4a,5,7-hexahydro-1H-pyrano[4,3-b]pyridine-3-carbonitrile is N#CC1CNC2=CCOCC2C1.
What is the InChIKey of 2,3,4,4a,5,7-hexahydro-1H-pyrano[4,3-b]pyridine-3-carbonitrile?
The InChIKey is QNMJQZCYFLOGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c10-4-7-3-8-6-12-2-1-9(8)11-5-7/h1,7-8,11H,2-3,5-6H2.
What are the key properties of 2,3,4,4a,5,7-hexahydro-1H-pyrano[4,3-b]pyridine-3-carbonitrile?
2,3,4,4a,5,7-hexahydro-1H-pyrano[4,3-b]pyridine-3-carbonitrile has a molecular weight of 164.21 g/mol, XLogP of 0.65, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,7-hexahydro-1H-pyrano[4,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 141286933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).