5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile

C14H16N2O — CID 107927608

IUPAC5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile
SMILESCc1ccc(N2CC3CCC(C2)O3)c(C#N)c1
InChIInChI=1S/C14H16N2O/c1-10-2-5-14(11(6-10)7-15)16-8-12-3-4-13(9-16)17-12/h2,5-6,12-13H,3-4,8-9H2,1H3
InChIKeyMXKUBGRAPOFHEK-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.23
Rot. Bonds1

About 5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile

5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile (PubChem CID 107927608) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile.

Molecular Properties

Compound Name5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile
PubChem CID107927608
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile
SMILESCc1ccc(N2CC3CCC(C2)O3)c(C#N)c1
InChIInChI=1S/C14H16N2O/c1-10-2-5-14(11(6-10)7-15)16-8-12-3-4-13(9-16)17-12/h2,5-6,12-13H,3-4,8-9H2,1H3
InChIKeyMXKUBGRAPOFHEK-UHFFFAOYSA-N
XLogP2.23
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile?
The IUPAC name of 5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile (CID 107927608) is 5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile.
What is the SMILES notation for 5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile?
The canonical SMILES for 5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile is Cc1ccc(N2CC3CCC(C2)O3)c(C#N)c1.
What is the InChIKey of 5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile?
The InChIKey is MXKUBGRAPOFHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-10-2-5-14(11(6-10)7-15)16-8-12-3-4-13(9-16)17-12/h2,5-6,12-13H,3-4,8-9H2,1H3.
What are the key properties of 5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile?
5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile has a molecular weight of 228.30 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzonitrile is sourced from PubChem (CID 107927608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).