2-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)pyridine-4-carbonitrile

C21H21N3 — CID 171971431

IUPAC2-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)pyridine-4-carbonitrile
SMILESN#Cc1ccnc(C2=CC3CCCC(C2)N3Cc2ccccc2)c1
InChIInChI=1S/C21H21N3/c22-14-17-9-10-23-21(11-17)18-12-19-7-4-8-20(13-18)24(19)15-16-5-2-1-3-6-16/h1-3,5-6,9-12,19-20H,4,7-8,13,15H2
InChIKeyKPLMFVNSQGDRPB-UHFFFAOYSA-N
MW315.42 g/mol
LogP4.16
Rot. Bonds3

About 2-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)pyridine-4-carbonitrile

2-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)pyridine-4-carbonitrile (PubChem CID 171971431) has the molecular formula C21H21N3 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)pyridine-4-carbonitrile
PubChem CID171971431
Molecular FormulaC21H21N3
Molecular Weight315.42 g/mol
Exact Mass315.17
IUPAC Name2-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)pyridine-4-carbonitrile
SMILESN#Cc1ccnc(C2=CC3CCCC(C2)N3Cc2ccccc2)c1
InChIInChI=1S/C21H21N3/c22-14-17-9-10-23-21(11-17)18-12-19-7-4-8-20(13-18)24(19)15-16-5-2-1-3-6-16/h1-3,5-6,9-12,19-20H,4,7-8,13,15H2
InChIKeyKPLMFVNSQGDRPB-UHFFFAOYSA-N
XLogP4.16
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)pyridine-4-carbonitrile?
The IUPAC name of 2-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)pyridine-4-carbonitrile (CID 171971431) is 2-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)pyridine-4-carbonitrile.
What is the SMILES notation for 2-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)pyridine-4-carbonitrile?
The canonical SMILES for 2-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)pyridine-4-carbonitrile is N#Cc1ccnc(C2=CC3CCCC(C2)N3Cc2ccccc2)c1.
What is the InChIKey of 2-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)pyridine-4-carbonitrile?
The InChIKey is KPLMFVNSQGDRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3/c22-14-17-9-10-23-21(11-17)18-12-19-7-4-8-20(13-18)24(19)15-16-5-2-1-3-6-16/h1-3,5-6,9-12,19-20H,4,7-8,13,15H2.
What are the key properties of 2-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)pyridine-4-carbonitrile?
2-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)pyridine-4-carbonitrile has a molecular weight of 315.42 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)pyridine-4-carbonitrile is sourced from PubChem (CID 171971431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).