3-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]benzonitrile

C13H12N2O — CID 84679120

IUPAC3-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]benzonitrile
SMILESN#Cc1cccc(CN2CC3CC3C2=O)c1
InChIInChI=1S/C13H12N2O/c14-6-9-2-1-3-10(4-9)7-15-8-11-5-12(11)13(15)16/h1-4,11-12H,5,7-8H2
InChIKeyPKQUNYAFKQCJHC-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.54
Rot. Bonds2

About 3-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]benzonitrile

3-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]benzonitrile (PubChem CID 84679120) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]benzonitrile
PubChem CID84679120
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name3-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]benzonitrile
SMILESN#Cc1cccc(CN2CC3CC3C2=O)c1
InChIInChI=1S/C13H12N2O/c14-6-9-2-1-3-10(4-9)7-15-8-11-5-12(11)13(15)16/h1-4,11-12H,5,7-8H2
InChIKeyPKQUNYAFKQCJHC-UHFFFAOYSA-N
XLogP1.54
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 98155460
3-[[3-[(3-cyanophenyl)methyl]-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile
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3-[(3-oxomorpholin-4-yl)methyl]benzonitrile
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3-[[(3S)-2-oxo-3-(pyridin-4-ylmethylamino)pyrrolidin-1-yl]methyl]benzonitrile
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CID 51029836
3-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methyl]benzonitrile
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1-[(3-cyanophenyl)methyl]-2-oxopyridine-3-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]benzonitrile?
The IUPAC name of 3-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]benzonitrile (CID 84679120) is 3-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]benzonitrile is N#Cc1cccc(CN2CC3CC3C2=O)c1.
What is the InChIKey of 3-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]benzonitrile?
The InChIKey is PKQUNYAFKQCJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c14-6-9-2-1-3-10(4-9)7-15-8-11-5-12(11)13(15)16/h1-4,11-12H,5,7-8H2.
What are the key properties of 3-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]benzonitrile?
3-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]benzonitrile has a molecular weight of 212.25 g/mol, XLogP of 1.54, 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[3.1.0]hexan-3-yl)methyl]benzonitrile is sourced from PubChem (CID 84679120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).