(4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline-9-carbonitrile

C14H16N2 — CID 86654076

IUPAC(4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline-9-carbonitrile
SMILESN#Cc1ccc2c(c1)[C@H]1CCCN[C@H]1CC2
InChIInChI=1S/C14H16N2/c15-9-10-3-4-11-5-6-14-12(13(11)8-10)2-1-7-16-14/h3-4,8,12,14,16H,1-2,5-7H2/t12-,14+/m1/s1
InChIKeyVIBGVYWVPQKJGO-OCCSQVGLSA-N
MW212.30 g/mol
LogP2.34
Rot. Bonds

About (4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline-9-carbonitrile

(4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline-9-carbonitrile (PubChem CID 86654076) has the molecular formula C14H16N2 and a molecular weight of 212.30 g/mol. Its IUPAC name is (4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline-9-carbonitrile.

Molecular Properties

Compound Name(4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline-9-carbonitrile
PubChem CID86654076
Molecular FormulaC14H16N2
Molecular Weight212.30 g/mol
Exact Mass212.13
IUPAC Name(4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline-9-carbonitrile
SMILESN#Cc1ccc2c(c1)[C@H]1CCCN[C@H]1CC2
InChIInChI=1S/C14H16N2/c15-9-10-3-4-11-5-6-14-12(13(11)8-10)2-1-7-16-14/h3-4,8,12,14,16H,1-2,5-7H2/t12-,14+/m1/s1
InChIKeyVIBGVYWVPQKJGO-OCCSQVGLSA-N
XLogP2.34
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline-9-carbonitrile?
The IUPAC name of (4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline-9-carbonitrile (CID 86654076) is (4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline-9-carbonitrile.
What is the SMILES notation for (4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline-9-carbonitrile?
The canonical SMILES for (4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline-9-carbonitrile is N#Cc1ccc2c(c1)[C@H]1CCCN[C@H]1CC2.
What is the InChIKey of (4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline-9-carbonitrile?
The InChIKey is VIBGVYWVPQKJGO-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H16N2/c15-9-10-3-4-11-5-6-14-12(13(11)8-10)2-1-7-16-14/h3-4,8,12,14,16H,1-2,5-7H2/t12-,14+/m1/s1.
What are the key properties of (4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline-9-carbonitrile?
(4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline-9-carbonitrile has a molecular weight of 212.30 g/mol, XLogP of 2.34, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline-9-carbonitrile is sourced from PubChem (CID 86654076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).