(3aS,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carbonitrile

C9H14N2 — CID 129493545

IUPAC(3aS,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carbonitrile
SMILESN#C[C@@]12CCCC[C@@H]1CNC2
InChIInChI=1S/C9H14N2/c10-6-9-4-2-1-3-8(9)5-11-7-9/h8,11H,1-5,7H2/t8-,9-/m1/s1
InChIKeyOYQGTNGDZMQNDU-RKDXNWHRSA-N
MW150.22 g/mol
LogP1.29
Rot. Bonds

About (3aS,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carbonitrile

(3aS,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carbonitrile (PubChem CID 129493545) has the molecular formula C9H14N2 and a molecular weight of 150.22 g/mol. Its IUPAC name is (3aS,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carbonitrile.

Molecular Properties

Compound Name(3aS,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carbonitrile
PubChem CID129493545
Molecular FormulaC9H14N2
Molecular Weight150.22 g/mol
Exact Mass150.12
IUPAC Name(3aS,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carbonitrile
SMILESN#C[C@@]12CCCC[C@@H]1CNC2
InChIInChI=1S/C9H14N2/c10-6-9-4-2-1-3-8(9)5-11-7-9/h8,11H,1-5,7H2/t8-,9-/m1/s1
InChIKeyOYQGTNGDZMQNDU-RKDXNWHRSA-N
XLogP1.29
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclopentylcyclopentane-1-carbonitrile
CID 130513545
3-azabicyclo[3.1.0]hexane-1-carbonitrile
CID 23329187
(1R,5S)-3-azabicyclo[3.1.0]hexane-1-carbonitrile
CID 124583173
1,2,3,4,5,6,7,7a-octahydroisoindol-3a-ol
CID 70541295
[(3aR,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanamine
CID 155095679
1,2,3,4,5,6,7,7a-octahydroisoindol-3a-ylmethanol
CID 75193259
(4aS)-spiro[1,2,3,4,5,7,8,8a-octahydronaphthalene-6,2'-1,3-dioxolane]-4a-carbonitrile
CID 44725299
[(3aR,7aR)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]methanol;hydrochloride
CID 55282198
10,10-difluoro-8-azabicyclo[4.3.1]decan-1-amine
CID 167733073
(4aR,8aS)-2,3,4,4a,5,6,7,8-octahydro-1H-quinoline-8a-carbonitrile
CID 131005908
1-cyclohexyl-1-ethynylcyclohexane
CID 175496127
1-(3-methylsulfonylcyclohexyl)cyclopentane-1-carbonitrile
CID 114277352

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carbonitrile?
The IUPAC name of (3aS,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carbonitrile (CID 129493545) is (3aS,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carbonitrile.
What is the SMILES notation for (3aS,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carbonitrile?
The canonical SMILES for (3aS,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carbonitrile is N#C[C@@]12CCCC[C@@H]1CNC2.
What is the InChIKey of (3aS,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carbonitrile?
The InChIKey is OYQGTNGDZMQNDU-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H14N2/c10-6-9-4-2-1-3-8(9)5-11-7-9/h8,11H,1-5,7H2/t8-,9-/m1/s1.
What are the key properties of (3aS,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carbonitrile?
(3aS,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carbonitrile has a molecular weight of 150.22 g/mol, XLogP of 1.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carbonitrile is sourced from PubChem (CID 129493545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).