3-[(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)methyl]benzonitrile

C14H14N2O — CID 84690534

IUPAC3-[(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)methyl]benzonitrile
SMILESN#Cc1cccc(CN2CC3CC(C3)C2=O)c1
InChIInChI=1S/C14H14N2O/c15-7-10-2-1-3-11(4-10)8-16-9-12-5-13(6-12)14(16)17/h1-4,12-13H,5-6,8-9H2
InChIKeyXYNKXNSPBGSPON-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.93
Rot. Bonds2

About 3-[(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)methyl]benzonitrile

3-[(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)methyl]benzonitrile (PubChem CID 84690534) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-[(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)methyl]benzonitrile
PubChem CID84690534
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name3-[(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)methyl]benzonitrile
SMILESN#Cc1cccc(CN2CC3CC(C3)C2=O)c1
InChIInChI=1S/C14H14N2O/c15-7-10-2-1-3-11(4-10)8-16-9-12-5-13(6-12)14(16)17/h1-4,12-13H,5-6,8-9H2
InChIKeyXYNKXNSPBGSPON-UHFFFAOYSA-N
XLogP1.93
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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3-[(5-oxo-2-phenyl-2,3-dihydro-1,4-benzothiazepin-4-yl)methyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)methyl]benzonitrile?
The IUPAC name of 3-[(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)methyl]benzonitrile (CID 84690534) is 3-[(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)methyl]benzonitrile is N#Cc1cccc(CN2CC3CC(C3)C2=O)c1.
What is the InChIKey of 3-[(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)methyl]benzonitrile?
The InChIKey is XYNKXNSPBGSPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c15-7-10-2-1-3-11(4-10)8-16-9-12-5-13(6-12)14(16)17/h1-4,12-13H,5-6,8-9H2.
What are the key properties of 3-[(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)methyl]benzonitrile?
3-[(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)methyl]benzonitrile has a molecular weight of 226.28 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)methyl]benzonitrile is sourced from PubChem (CID 84690534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).