2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propanenitrile

C11H18N2O — CID 130804447

IUPAC2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propanenitrile
SMILESCC(C#N)N1CC2CCC(O)CC2C1
InChIInChI=1S/C11H18N2O/c1-8(5-12)13-6-9-2-3-11(14)4-10(9)7-13/h8-11,14H,2-4,6-7H2,1H3
InChIKeyNKRDKMOIQGCDQE-UHFFFAOYSA-N
MW194.28 g/mol
LogP0.99
Rot. Bonds1

About 2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propanenitrile

2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propanenitrile (PubChem CID 130804447) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propanenitrile.

Molecular Properties

Compound Name2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propanenitrile
PubChem CID130804447
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propanenitrile
SMILESCC(C#N)N1CC2CCC(O)CC2C1
InChIInChI=1S/C11H18N2O/c1-8(5-12)13-6-9-2-3-11(14)4-10(9)7-13/h8-11,14H,2-4,6-7H2,1H3
InChIKeyNKRDKMOIQGCDQE-UHFFFAOYSA-N
XLogP0.99
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethane;2-phosphanyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 91116481
2-methyl-octahydro-1H-isoindol-5-ol
CID 75360937
(3aS,5S,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 96223556
(3aS,5R,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 98289977
(3aR,5S,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 124711720
(3aR,5R,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 124711721
2-Butan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130804448
3-(5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)butan-2-one
CID 130804497
5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonitrile
CID 130804517
2-(2-Hydroxypropyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130899270
2-(Cyclopropylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130913967
2-Prop-2-ynyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130915043

Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propanenitrile?
The IUPAC name of 2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propanenitrile (CID 130804447) is 2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propanenitrile.
What is the SMILES notation for 2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propanenitrile?
The canonical SMILES for 2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propanenitrile is CC(C#N)N1CC2CCC(O)CC2C1.
What is the InChIKey of 2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propanenitrile?
The InChIKey is NKRDKMOIQGCDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-8(5-12)13-6-9-2-3-11(14)4-10(9)7-13/h8-11,14H,2-4,6-7H2,1H3.
What are the key properties of 2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propanenitrile?
2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propanenitrile has a molecular weight of 194.28 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propanenitrile is sourced from PubChem (CID 130804447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).