(4S,9S,9aS)-9-ethenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-4-carbonitrile

C12H18N2 — CID 102399585

IUPAC(4S,9S,9aS)-9-ethenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-4-carbonitrile
SMILESC=C[C@@H]1CCCN2[C@H](C#N)CCC[C@@H]12
InChIInChI=1S/C12H18N2/c1-2-10-5-4-8-14-11(9-13)6-3-7-12(10)14/h2,10-12H,1,3-8H2/t10-,11+,12+/m1/s1
InChIKeyAFMWBFGQNXQJKZ-WOPDTQHZSA-N
MW190.29 g/mol
LogP2.33
Rot. Bonds1

About (4S,9S,9aS)-9-ethenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-4-carbonitrile

(4S,9S,9aS)-9-ethenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-4-carbonitrile (PubChem CID 102399585) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is (4S,9S,9aS)-9-ethenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-4-carbonitrile.

Molecular Properties

Compound Name(4S,9S,9aS)-9-ethenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-4-carbonitrile
PubChem CID102399585
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name(4S,9S,9aS)-9-ethenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-4-carbonitrile
SMILESC=C[C@@H]1CCCN2[C@H](C#N)CCC[C@@H]12
InChIInChI=1S/C12H18N2/c1-2-10-5-4-8-14-11(9-13)6-3-7-12(10)14/h2,10-12H,1,3-8H2/t10-,11+,12+/m1/s1
InChIKeyAFMWBFGQNXQJKZ-WOPDTQHZSA-N
XLogP2.33
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,9S,9aS)-9-ethenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-4-carbonitrile?
The IUPAC name of (4S,9S,9aS)-9-ethenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-4-carbonitrile (CID 102399585) is (4S,9S,9aS)-9-ethenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-4-carbonitrile.
What is the SMILES notation for (4S,9S,9aS)-9-ethenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-4-carbonitrile?
The canonical SMILES for (4S,9S,9aS)-9-ethenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-4-carbonitrile is C=C[C@@H]1CCCN2[C@H](C#N)CCC[C@@H]12.
What is the InChIKey of (4S,9S,9aS)-9-ethenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-4-carbonitrile?
The InChIKey is AFMWBFGQNXQJKZ-WOPDTQHZSA-N. The full InChI is InChI=1S/C12H18N2/c1-2-10-5-4-8-14-11(9-13)6-3-7-12(10)14/h2,10-12H,1,3-8H2/t10-,11+,12+/m1/s1.
What are the key properties of (4S,9S,9aS)-9-ethenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-4-carbonitrile?
(4S,9S,9aS)-9-ethenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-4-carbonitrile has a molecular weight of 190.29 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9S,9aS)-9-ethenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-4-carbonitrile is sourced from PubChem (CID 102399585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).