4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)butanenitrile

C11H19N3 — CID 102682185

IUPAC4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)butanenitrile
SMILESN#CCCCN1CC2CCCNC2C1
InChIInChI=1S/C11H19N3/c12-5-1-2-7-14-8-10-4-3-6-13-11(10)9-14/h10-11,13H,1-4,6-9H2
InChIKeyYZFRCQPZJYXYKC-UHFFFAOYSA-N
MW193.29 g/mol
LogP0.97
Rot. Bonds3

About 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)butanenitrile

4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)butanenitrile (PubChem CID 102682185) has the molecular formula C11H19N3 and a molecular weight of 193.29 g/mol. Its IUPAC name is 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)butanenitrile.

Molecular Properties

Compound Name4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)butanenitrile
PubChem CID102682185
Molecular FormulaC11H19N3
Molecular Weight193.29 g/mol
Exact Mass193.16
IUPAC Name4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)butanenitrile
SMILESN#CCCCN1CC2CCCNC2C1
InChIInChI=1S/C11H19N3/c12-5-1-2-7-14-8-10-4-3-6-13-11(10)9-14/h10-11,13H,1-4,6-9H2
InChIKeyYZFRCQPZJYXYKC-UHFFFAOYSA-N
XLogP0.97
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)butanenitrile?
The IUPAC name of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)butanenitrile (CID 102682185) is 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)butanenitrile.
What is the SMILES notation for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)butanenitrile?
The canonical SMILES for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)butanenitrile is N#CCCCN1CC2CCCNC2C1.
What is the InChIKey of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)butanenitrile?
The InChIKey is YZFRCQPZJYXYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3/c12-5-1-2-7-14-8-10-4-3-6-13-11(10)9-14/h10-11,13H,1-4,6-9H2.
What are the key properties of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)butanenitrile?
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)butanenitrile has a molecular weight of 193.29 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)butanenitrile is sourced from PubChem (CID 102682185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).