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

C11H19N3 — CID 130684748

IUPAC3-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)butanenitrile
SMILESCC(CC#N)N1CCC2NCCC2C1
InChIInChI=1S/C11H19N3/c1-9(2-5-12)14-7-4-11-10(8-14)3-6-13-11/h9-11,13H,2-4,6-8H2,1H3
InChIKeyYAMDXBFFPAFQRW-UHFFFAOYSA-N
MW193.29 g/mol
LogP0.97
Rot. Bonds2

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

3-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)butanenitrile (PubChem CID 130684748) has the molecular formula C11H19N3 and a molecular weight of 193.29 g/mol. Its IUPAC name is 3-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)butanenitrile.

Molecular Properties

Compound Name3-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)butanenitrile
PubChem CID130684748
Molecular FormulaC11H19N3
Molecular Weight193.29 g/mol
Exact Mass193.16
IUPAC Name3-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)butanenitrile
SMILESCC(CC#N)N1CCC2NCCC2C1
InChIInChI=1S/C11H19N3/c1-9(2-5-12)14-7-4-11-10(8-14)3-6-13-11/h9-11,13H,2-4,6-8H2,1H3
InChIKeyYAMDXBFFPAFQRW-UHFFFAOYSA-N
XLogP0.97
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)butanenitrile?
The IUPAC name of 3-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)butanenitrile (CID 130684748) is 3-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)butanenitrile.
What is the SMILES notation for 3-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)butanenitrile?
The canonical SMILES for 3-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)butanenitrile is CC(CC#N)N1CCC2NCCC2C1.
What is the InChIKey of 3-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)butanenitrile?
The InChIKey is YAMDXBFFPAFQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3/c1-9(2-5-12)14-7-4-11-10(8-14)3-6-13-11/h9-11,13H,2-4,6-8H2,1H3.
What are the key properties of 3-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)butanenitrile?
3-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)butanenitrile has a molecular weight of 193.29 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)butanenitrile is sourced from PubChem (CID 130684748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).