5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonitrile

C9H14N2O — CID 130804517

IUPAC5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonitrile
SMILESN#CN1CC2CCC(O)CC2C1
InChIInChI=1S/C9H14N2O/c10-6-11-4-7-1-2-9(12)3-8(7)5-11/h7-9,12H,1-5H2
InChIKeyYTZSWEBFSROYAC-UHFFFAOYSA-N
MW166.22 g/mol
LogP0.56
Rot. Bonds

About 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonitrile

5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonitrile (PubChem CID 130804517) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonitrile.

Molecular Properties

Compound Name5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonitrile
PubChem CID130804517
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonitrile
SMILESN#CN1CC2CCC(O)CC2C1
InChIInChI=1S/C9H14N2O/c10-6-11-4-7-1-2-9(12)3-8(7)5-11/h7-9,12H,1-5H2
InChIKeyYTZSWEBFSROYAC-UHFFFAOYSA-N
XLogP0.56
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

Octahydro-1H-isoindol-5-OL
CID 53408677
2-Phosphanyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 58885309
Ethane;2-phosphanyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 91116481
(3aR,7aS)-rel-Octahydro-1H-isoindol-5-ol
CID 118705044
5-Hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
CID 135373530
(3aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol
CID 169179378
(3aR,7aS)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
CID 169781549
(3AS,5R,7aR)-octahydro-1H-isoindol-5-ol
CID 55287121
(3AS,5S,7aR)-octahydro-1H-isoindol-5-ol
CID 55287122
(3aR,4R,7aS)-2-methanidyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-ol
CID 59704502
rac-(3aR,5R,7aS)-octahydro-1H-isoindol-5-ol
CID 72207501
rel-(3aR,5S,7aS)-octahydro-1H-isoindol-5-ol
CID 72207549

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonitrile?
The IUPAC name of 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonitrile (CID 130804517) is 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonitrile.
What is the SMILES notation for 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonitrile?
The canonical SMILES for 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonitrile is N#CN1CC2CCC(O)CC2C1.
What is the InChIKey of 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonitrile?
The InChIKey is YTZSWEBFSROYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c10-6-11-4-7-1-2-9(12)3-8(7)5-11/h7-9,12H,1-5H2.
What are the key properties of 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonitrile?
5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonitrile has a molecular weight of 166.22 g/mol, XLogP of 0.56, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonitrile is sourced from PubChem (CID 130804517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).