3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropanenitrile

C12H20N2 — CID 130778622

IUPAC3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropanenitrile
SMILESCC(C#N)CN1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C12H20N2/c1-10(6-13)7-14-8-11-4-2-3-5-12(11)9-14/h10-12H,2-5,7-9H2,1H3/t10?,11-,12+
InChIKeyKGOUEMKIDLICHQ-YOGCLGLASA-N
MW192.31 g/mol
LogP2.27
Rot. Bonds2

About 3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropanenitrile

3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropanenitrile (PubChem CID 130778622) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is 3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropanenitrile
PubChem CID130778622
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropanenitrile
SMILESCC(C#N)CN1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C12H20N2/c1-10(6-13)7-14-8-11-4-2-3-5-12(11)9-14/h10-12H,2-5,7-9H2,1H3/t10?,11-,12+
InChIKeyKGOUEMKIDLICHQ-YOGCLGLASA-N
XLogP2.27
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropanenitrile with MolForge

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Related Compounds

3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylpropanenitrile
CID 115559882
3-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropanenitrile
CID 106669465
3-(3-hydroxypiperidin-1-yl)-2-methylpropanenitrile
CID 60649366
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(methylamino)propanenitrile
CID 115561380
3-(azetidin-1-yl)-2-methylpropanenitrile
CID 130161753
2-(2,2-difluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 130628620
3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-methylpropanenitrile
CID 81465098
2-methyl-3-(3-phenylpyrrolidin-1-yl)propanenitrile
CID 62131750
3-[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-2-methylpropanenitrile
CID 80553184
2-(3-methylbutyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 14761806
(2R)-1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-amine
CID 130623539
2-methyl-3-(6-methyl-1,4-thiazepan-4-yl)propanenitrile
CID 130820228

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropanenitrile?
The IUPAC name of 3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropanenitrile (CID 130778622) is 3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropanenitrile.
What is the SMILES notation for 3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropanenitrile?
The canonical SMILES for 3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropanenitrile is CC(C#N)CN1C[C@H]2CCCC[C@H]2C1.
What is the InChIKey of 3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropanenitrile?
The InChIKey is KGOUEMKIDLICHQ-YOGCLGLASA-N. The full InChI is InChI=1S/C12H20N2/c1-10(6-13)7-14-8-11-4-2-3-5-12(11)9-14/h10-12H,2-5,7-9H2,1H3/t10?,11-,12+.
What are the key properties of 3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropanenitrile?
3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropanenitrile has a molecular weight of 192.31 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropanenitrile is sourced from PubChem (CID 130778622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).