3-(2-azabicyclo[4.1.0]heptan-2-ylmethyl)benzonitrile

C14H16N2 — CID 117045351

IUPAC3-(2-azabicyclo[4.1.0]heptan-2-ylmethyl)benzonitrile
SMILESN#Cc1cccc(CN2CCCC3CC32)c1
InChIInChI=1S/C14H16N2/c15-9-11-3-1-4-12(7-11)10-16-6-2-5-13-8-14(13)16/h1,3-4,7,13-14H,2,5-6,8,10H2
InChIKeyRABAMPCIYUIGOV-UHFFFAOYSA-N
MW212.30 g/mol
LogP2.54
Rot. Bonds2

About 3-(2-azabicyclo[4.1.0]heptan-2-ylmethyl)benzonitrile

3-(2-azabicyclo[4.1.0]heptan-2-ylmethyl)benzonitrile (PubChem CID 117045351) has the molecular formula C14H16N2 and a molecular weight of 212.30 g/mol. Its IUPAC name is 3-(2-azabicyclo[4.1.0]heptan-2-ylmethyl)benzonitrile.

Molecular Properties

Compound Name3-(2-azabicyclo[4.1.0]heptan-2-ylmethyl)benzonitrile
PubChem CID117045351
Molecular FormulaC14H16N2
Molecular Weight212.30 g/mol
Exact Mass212.13
IUPAC Name3-(2-azabicyclo[4.1.0]heptan-2-ylmethyl)benzonitrile
SMILESN#Cc1cccc(CN2CCCC3CC32)c1
InChIInChI=1S/C14H16N2/c15-9-11-3-1-4-12(7-11)10-16-6-2-5-13-8-14(13)16/h1,3-4,7,13-14H,2,5-6,8,10H2
InChIKeyRABAMPCIYUIGOV-UHFFFAOYSA-N
XLogP2.54
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
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3-[[2-(1-aminoethyl)piperidin-1-yl]methyl]benzonitrile
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4-[(2-cyclopentylpyrrolidin-1-yl)methyl]benzonitrile
CID 61073075
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile
CID 43408270
1-[3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]phenyl]-N-methylmethanamine
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tert-butyl (2R)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate
CID 80710523
3-[(4-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)methyl]benzonitrile
CID 118750626
3-[[(3aR,6aS)-4-cyclopropylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile
CID 124784478
3-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile
CID 67276098
(2S)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-iodophenyl)methyl]pyrrolidine-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(2-azabicyclo[4.1.0]heptan-2-ylmethyl)benzonitrile?
The IUPAC name of 3-(2-azabicyclo[4.1.0]heptan-2-ylmethyl)benzonitrile (CID 117045351) is 3-(2-azabicyclo[4.1.0]heptan-2-ylmethyl)benzonitrile.
What is the SMILES notation for 3-(2-azabicyclo[4.1.0]heptan-2-ylmethyl)benzonitrile?
The canonical SMILES for 3-(2-azabicyclo[4.1.0]heptan-2-ylmethyl)benzonitrile is N#Cc1cccc(CN2CCCC3CC32)c1.
What is the InChIKey of 3-(2-azabicyclo[4.1.0]heptan-2-ylmethyl)benzonitrile?
The InChIKey is RABAMPCIYUIGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2/c15-9-11-3-1-4-12(7-11)10-16-6-2-5-13-8-14(13)16/h1,3-4,7,13-14H,2,5-6,8,10H2.
What are the key properties of 3-(2-azabicyclo[4.1.0]heptan-2-ylmethyl)benzonitrile?
3-(2-azabicyclo[4.1.0]heptan-2-ylmethyl)benzonitrile has a molecular weight of 212.30 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-azabicyclo[4.1.0]heptan-2-ylmethyl)benzonitrile is sourced from PubChem (CID 117045351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).