2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzonitrile

C21H20N2O — CID 171971779

IUPAC2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzonitrile
SMILESN#Cc1ccccc1C1=CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C21H20N2O/c22-12-17-8-4-5-9-21(17)18-10-19-14-24-15-20(11-18)23(19)13-16-6-2-1-3-7-16/h1-10,19-20H,11,13-15H2
InChIKeyLBJTZRJGASBPMD-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.61
Rot. Bonds3

About 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzonitrile

2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzonitrile (PubChem CID 171971779) has the molecular formula C21H20N2O and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzonitrile.

Molecular Properties

Compound Name2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzonitrile
PubChem CID171971779
Molecular FormulaC21H20N2O
Molecular Weight316.40 g/mol
Exact Mass316.16
IUPAC Name2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzonitrile
SMILESN#Cc1ccccc1C1=CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C21H20N2O/c22-12-17-8-4-5-9-21(17)18-10-19-14-24-15-20(11-18)23(19)13-16-6-2-1-3-7-16/h1-10,19-20H,11,13-15H2
InChIKeyLBJTZRJGASBPMD-UHFFFAOYSA-N
XLogP3.61
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-4-methylbenzonitrile
CID 171971243
9-benzyl-7-(2-methylsulfanylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971490
9-benzyl-7-(2,5-dichloro-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971757
4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-2-phenylmethoxybenzonitrile
CID 171967142
9-benzyl-7-(2-fluoro-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171972962
7-(1-benzofuran-3-yl)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171970808
4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenol
CID 171972864
9-benzyl-7-(6-fluoro-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171972964
9-benzyl-7-(5-chloro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971489
9-benzyl-7-(2-chloro-5-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971059
9-benzyl-7-quinolin-5-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171970107
9-benzyl-7-(furan-3-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171974416

Frequently Asked Questions

What is the IUPAC name of 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzonitrile?
The IUPAC name of 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzonitrile (CID 171971779) is 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzonitrile.
What is the SMILES notation for 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzonitrile?
The canonical SMILES for 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzonitrile is N#Cc1ccccc1C1=CC2COCC(C1)N2Cc1ccccc1.
What is the InChIKey of 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzonitrile?
The InChIKey is LBJTZRJGASBPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O/c22-12-17-8-4-5-9-21(17)18-10-19-14-24-15-20(11-18)23(19)13-16-6-2-1-3-7-16/h1-10,19-20H,11,13-15H2.
What are the key properties of 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzonitrile?
2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzonitrile has a molecular weight of 316.40 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzonitrile is sourced from PubChem (CID 171971779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).