3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylpropanenitrile

C11H18N2 — CID 115559882

IUPAC3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylpropanenitrile
SMILESCC(C#N)CN1CC2CCCC2C1
InChIInChI=1S/C11H18N2/c1-9(5-12)6-13-7-10-3-2-4-11(10)8-13/h9-11H,2-4,6-8H2,1H3
InChIKeyZHBSDEGRLXBXIZ-UHFFFAOYSA-N
MW178.28 g/mol
LogP1.88
Rot. Bonds2

About 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylpropanenitrile

3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylpropanenitrile (PubChem CID 115559882) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylpropanenitrile
PubChem CID115559882
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylpropanenitrile
SMILESCC(C#N)CN1CC2CCCC2C1
InChIInChI=1S/C11H18N2/c1-9(5-12)6-13-7-10-3-2-4-11(10)8-13/h9-11H,2-4,6-8H2,1H3
InChIKeyZHBSDEGRLXBXIZ-UHFFFAOYSA-N
XLogP1.88
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropanenitrile
CID 130778622
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(methylamino)propanenitrile
CID 115561380
3-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropanenitrile
CID 106669465
3-(azetidin-1-yl)-2-methylpropanenitrile
CID 130161753
3-(3-hydroxypiperidin-1-yl)-2-methylpropanenitrile
CID 60649366
3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methylpropanenitrile
CID 81465098
2-[2-(bromomethyl)-3-methylbutyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 115561223
2-[(3E)-2,3-dimethylhexa-3,5-dienyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 174284905
2-ethyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 21427660
3-(4-ethoxypiperidin-1-yl)-2-methylpropanenitrile
CID 61220882
2-(2,2-difluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 130628620
2-methyl-3-thiomorpholin-4-ylpropanenitrile
CID 43174855

Frequently Asked Questions

What is the IUPAC name of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylpropanenitrile?
The IUPAC name of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylpropanenitrile (CID 115559882) is 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylpropanenitrile.
What is the SMILES notation for 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylpropanenitrile?
The canonical SMILES for 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylpropanenitrile is CC(C#N)CN1CC2CCCC2C1.
What is the InChIKey of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylpropanenitrile?
The InChIKey is ZHBSDEGRLXBXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-9(5-12)6-13-7-10-3-2-4-11(10)8-13/h9-11H,2-4,6-8H2,1H3.
What are the key properties of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylpropanenitrile?
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylpropanenitrile has a molecular weight of 178.28 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylpropanenitrile is sourced from PubChem (CID 115559882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).