(4aR,8aS)-2,3,4,4a,5,6,7,8-octahydro-1H-quinoline-8a-carbonitrile

C10H16N2 — CID 131005908

IUPAC(4aR,8aS)-2,3,4,4a,5,6,7,8-octahydro-1H-quinoline-8a-carbonitrile
SMILESN#C[C@]12CCCC[C@@H]1CCCN2
InChIInChI=1S/C10H16N2/c11-8-10-6-2-1-4-9(10)5-3-7-12-10/h9,12H,1-7H2/t9-,10-/m1/s1
InChIKeyIWCDZIVANOFHID-NXEZZACHSA-N
MW164.25 g/mol
LogP1.82
Rot. Bonds

About (4aR,8aS)-2,3,4,4a,5,6,7,8-octahydro-1H-quinoline-8a-carbonitrile

(4aR,8aS)-2,3,4,4a,5,6,7,8-octahydro-1H-quinoline-8a-carbonitrile (PubChem CID 131005908) has the molecular formula C10H16N2 and a molecular weight of 164.25 g/mol. Its IUPAC name is (4aR,8aS)-2,3,4,4a,5,6,7,8-octahydro-1H-quinoline-8a-carbonitrile.

Molecular Properties

Compound Name(4aR,8aS)-2,3,4,4a,5,6,7,8-octahydro-1H-quinoline-8a-carbonitrile
PubChem CID131005908
Molecular FormulaC10H16N2
Molecular Weight164.25 g/mol
Exact Mass164.13
IUPAC Name(4aR,8aS)-2,3,4,4a,5,6,7,8-octahydro-1H-quinoline-8a-carbonitrile
SMILESN#C[C@]12CCCC[C@@H]1CCCN2
InChIInChI=1S/C10H16N2/c11-8-10-6-2-1-4-9(10)5-3-7-12-10/h9,12H,1-7H2/t9-,10-/m1/s1
InChIKeyIWCDZIVANOFHID-NXEZZACHSA-N
XLogP1.82
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 90115241
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1-cyclopentylcyclopentane-1-carbonitrile
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(4aS,8aS)-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-quinoline
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(3aS,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carbonitrile
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(4R,4aS,8aR)-4-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carbonitrile
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1-azaspiro[4.5]decan-6-amine
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6-cyclohexyl-7,8-diazabicyclo[4.2.0]oct-7-ene-1-carbonitrile
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(4aS,8aR,9aS,10aR)-10-hydroxy-2,3,4,5,6,7,8,8a,9,9a-decahydro-1H-acridine-4a,10a-dicarbonitrile
CID 910645
2-(1-cycloheptylcyclohexyl)propanedinitrile
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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-2,3,4,4a,5,6,7,8-octahydro-1H-quinoline-8a-carbonitrile?
The IUPAC name of (4aR,8aS)-2,3,4,4a,5,6,7,8-octahydro-1H-quinoline-8a-carbonitrile (CID 131005908) is (4aR,8aS)-2,3,4,4a,5,6,7,8-octahydro-1H-quinoline-8a-carbonitrile.
What is the SMILES notation for (4aR,8aS)-2,3,4,4a,5,6,7,8-octahydro-1H-quinoline-8a-carbonitrile?
The canonical SMILES for (4aR,8aS)-2,3,4,4a,5,6,7,8-octahydro-1H-quinoline-8a-carbonitrile is N#C[C@]12CCCC[C@@H]1CCCN2.
What is the InChIKey of (4aR,8aS)-2,3,4,4a,5,6,7,8-octahydro-1H-quinoline-8a-carbonitrile?
The InChIKey is IWCDZIVANOFHID-NXEZZACHSA-N. The full InChI is InChI=1S/C10H16N2/c11-8-10-6-2-1-4-9(10)5-3-7-12-10/h9,12H,1-7H2/t9-,10-/m1/s1.
What are the key properties of (4aR,8aS)-2,3,4,4a,5,6,7,8-octahydro-1H-quinoline-8a-carbonitrile?
(4aR,8aS)-2,3,4,4a,5,6,7,8-octahydro-1H-quinoline-8a-carbonitrile has a molecular weight of 164.25 g/mol, XLogP of 1.82, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-2,3,4,4a,5,6,7,8-octahydro-1H-quinoline-8a-carbonitrile is sourced from PubChem (CID 131005908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).