1,3,3a,4,7,7a-hexahydroisoindole-2-carbonitrile

C9H12N2 — CID 130653716

IUPAC1,3,3a,4,7,7a-hexahydroisoindole-2-carbonitrile
SMILESN#CN1CC2CC=CCC2C1
InChIInChI=1S/C9H12N2/c10-7-11-5-8-3-1-2-4-9(8)6-11/h1-2,8-9H,3-6H2
InChIKeyPJLRAMLMVLXUFF-UHFFFAOYSA-N
MW148.21 g/mol
LogP1.37
Rot. Bonds

About 1,3,3a,4,7,7a-hexahydroisoindole-2-carbonitrile

1,3,3a,4,7,7a-hexahydroisoindole-2-carbonitrile (PubChem CID 130653716) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 1,3,3a,4,7,7a-hexahydroisoindole-2-carbonitrile.

Molecular Properties

Compound Name1,3,3a,4,7,7a-hexahydroisoindole-2-carbonitrile
PubChem CID130653716
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name1,3,3a,4,7,7a-hexahydroisoindole-2-carbonitrile
SMILESN#CN1CC2CC=CCC2C1
InChIInChI=1S/C9H12N2/c10-7-11-5-8-3-1-2-4-9(8)6-11/h1-2,8-9H,3-6H2
InChIKeyPJLRAMLMVLXUFF-UHFFFAOYSA-N
XLogP1.37
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1,3,3a,4,7,7a-hexahydroisoindole
CID 72622968
1-cyanoazetidine-3-carboxylic acid
CID 175356831
3-ethyl-4-hydroxypyrrolidine-1-carbonitrile
CID 131123727
4,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene
CID 123938044
3,3a,4,7,8,8a-hexahydro-1H-cyclohepta[c]pyrrol-2-amine
CID 121261261
(1S,6R,7R,8R)-9-thiabicyclo[4.2.1]non-3-ene-7,8-dicarbonitrile
CID 14946039
ethane;3-methylpiperidine-1-carbonitrile
CID 144937261
4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)quinoline-3-carbonitrile
CID 133323058
4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)quinoline-2-carbonitrile
CID 133322880
tert-butyl N-[(1S,5R)-3-cyano-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 138693921
(1R,3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1-carbonitrile
CID 55300734
1-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-methylpropan-2-amine
CID 130646527

Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4,7,7a-hexahydroisoindole-2-carbonitrile?
The IUPAC name of 1,3,3a,4,7,7a-hexahydroisoindole-2-carbonitrile (CID 130653716) is 1,3,3a,4,7,7a-hexahydroisoindole-2-carbonitrile.
What is the SMILES notation for 1,3,3a,4,7,7a-hexahydroisoindole-2-carbonitrile?
The canonical SMILES for 1,3,3a,4,7,7a-hexahydroisoindole-2-carbonitrile is N#CN1CC2CC=CCC2C1.
What is the InChIKey of 1,3,3a,4,7,7a-hexahydroisoindole-2-carbonitrile?
The InChIKey is PJLRAMLMVLXUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c10-7-11-5-8-3-1-2-4-9(8)6-11/h1-2,8-9H,3-6H2.
What are the key properties of 1,3,3a,4,7,7a-hexahydroisoindole-2-carbonitrile?
1,3,3a,4,7,7a-hexahydroisoindole-2-carbonitrile has a molecular weight of 148.21 g/mol, XLogP of 1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,7,7a-hexahydroisoindole-2-carbonitrile is sourced from PubChem (CID 130653716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).