2-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]benzonitrile

C13H14N2O — CID 89497537

IUPAC2-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1C[C@@H]2C[C@H]1CO2
InChIInChI=1S/C13H14N2O/c14-6-10-3-1-2-4-11(10)7-15-8-13-5-12(15)9-16-13/h1-4,12-13H,5,7-9H2/t12-,13-/m0/s1
InChIKeyQXGYYOCGPIZFDM-STQMWFEESA-N
MW214.27 g/mol
LogP1.53
Rot. Bonds2

About 2-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]benzonitrile

2-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]benzonitrile (PubChem CID 89497537) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 2-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]benzonitrile
PubChem CID89497537
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name2-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1C[C@@H]2C[C@H]1CO2
InChIInChI=1S/C13H14N2O/c14-6-10-3-1-2-4-11(10)7-15-8-13-5-12(15)9-16-13/h1-4,12-13H,5,7-9H2/t12-,13-/m0/s1
InChIKeyQXGYYOCGPIZFDM-STQMWFEESA-N
XLogP1.53
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)benzaldehyde
CID 84785303
2-[(2,4-dimethylpyrrolidin-1-yl)methyl]benzonitrile
CID 115644348
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
(1R,4R)-5-[(4-bromo-2,3-difluorophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 171063550
2-[[(2R)-oxiran-2-yl]methyl]benzonitrile
CID 15016400
4-[5-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]tetrazol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 66654390
2-[[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]benzonitrile
CID 155914642
4-[(2-cyanophenyl)methyl]morpholine-3-carboxamide
CID 83092917
2-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzonitrile
CID 79833363
2-[(4-sulfanylpiperazin-1-yl)methyl]benzonitrile
CID 135177597
1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-2-carboxylic acid
CID 114430650
2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 55136618

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]benzonitrile?
The IUPAC name of 2-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]benzonitrile (CID 89497537) is 2-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]benzonitrile is N#Cc1ccccc1CN1C[C@@H]2C[C@H]1CO2.
What is the InChIKey of 2-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]benzonitrile?
The InChIKey is QXGYYOCGPIZFDM-STQMWFEESA-N. The full InChI is InChI=1S/C13H14N2O/c14-6-10-3-1-2-4-11(10)7-15-8-13-5-12(15)9-16-13/h1-4,12-13H,5,7-9H2/t12-,13-/m0/s1.
What are the key properties of 2-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]benzonitrile?
2-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]benzonitrile has a molecular weight of 214.27 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]benzonitrile is sourced from PubChem (CID 89497537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).