3,4,6,7,7a,11a-hexahydro-2H-benzo[a]quinolizine-2-carbonitrile

C14H16N2 — CID 57237625

IUPAC3,4,6,7,7a,11a-hexahydro-2H-benzo[a]quinolizine-2-carbonitrile
SMILESN#CC1C=C2C3C=CC=CC3CCN2CC1
InChIInChI=1S/C14H16N2/c15-10-11-5-7-16-8-6-12-3-1-2-4-13(12)14(16)9-11/h1-4,9,11-13H,5-8H2
InChIKeyWQPFWKKRVUWGDA-UHFFFAOYSA-N
MW212.30 g/mol
LogP2.48
Rot. Bonds

About 3,4,6,7,7a,11a-hexahydro-2H-benzo[a]quinolizine-2-carbonitrile

3,4,6,7,7a,11a-hexahydro-2H-benzo[a]quinolizine-2-carbonitrile (PubChem CID 57237625) has the molecular formula C14H16N2 and a molecular weight of 212.30 g/mol. Its IUPAC name is 3,4,6,7,7a,11a-hexahydro-2H-benzo[a]quinolizine-2-carbonitrile.

Molecular Properties

Compound Name3,4,6,7,7a,11a-hexahydro-2H-benzo[a]quinolizine-2-carbonitrile
PubChem CID57237625
Molecular FormulaC14H16N2
Molecular Weight212.30 g/mol
Exact Mass212.13
IUPAC Name3,4,6,7,7a,11a-hexahydro-2H-benzo[a]quinolizine-2-carbonitrile
SMILESN#CC1C=C2C3C=CC=CC3CCN2CC1
InChIInChI=1S/C14H16N2/c15-10-11-5-7-16-8-6-12-3-1-2-4-13(12)14(16)9-11/h1-4,9,11-13H,5-8H2
InChIKeyWQPFWKKRVUWGDA-UHFFFAOYSA-N
XLogP2.48
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,7a,11a-hexahydro-2H-benzo[a]quinolizine-2-carbonitrile?
The IUPAC name of 3,4,6,7,7a,11a-hexahydro-2H-benzo[a]quinolizine-2-carbonitrile (CID 57237625) is 3,4,6,7,7a,11a-hexahydro-2H-benzo[a]quinolizine-2-carbonitrile.
What is the SMILES notation for 3,4,6,7,7a,11a-hexahydro-2H-benzo[a]quinolizine-2-carbonitrile?
The canonical SMILES for 3,4,6,7,7a,11a-hexahydro-2H-benzo[a]quinolizine-2-carbonitrile is N#CC1C=C2C3C=CC=CC3CCN2CC1.
What is the InChIKey of 3,4,6,7,7a,11a-hexahydro-2H-benzo[a]quinolizine-2-carbonitrile?
The InChIKey is WQPFWKKRVUWGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2/c15-10-11-5-7-16-8-6-12-3-1-2-4-13(12)14(16)9-11/h1-4,9,11-13H,5-8H2.
What are the key properties of 3,4,6,7,7a,11a-hexahydro-2H-benzo[a]quinolizine-2-carbonitrile?
3,4,6,7,7a,11a-hexahydro-2H-benzo[a]quinolizine-2-carbonitrile has a molecular weight of 212.30 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7,7a,11a-hexahydro-2H-benzo[a]quinolizine-2-carbonitrile is sourced from PubChem (CID 57237625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).