3-benzyl-3-azabicyclo[4.1.0]heptane-2-carbonitrile

C14H16N2 — CID 84679202

IUPAC3-benzyl-3-azabicyclo[4.1.0]heptane-2-carbonitrile
SMILESN#CC1C2CC2CCN1Cc1ccccc1
InChIInChI=1S/C14H16N2/c15-9-14-13-8-12(13)6-7-16(14)10-11-4-2-1-3-5-11/h1-5,12-14H,6-8,10H2
InChIKeyCRFMVGXZNLAUKN-UHFFFAOYSA-N
MW212.30 g/mol
LogP2.42
Rot. Bonds2

About 3-benzyl-3-azabicyclo[4.1.0]heptane-2-carbonitrile

3-benzyl-3-azabicyclo[4.1.0]heptane-2-carbonitrile (PubChem CID 84679202) has the molecular formula C14H16N2 and a molecular weight of 212.30 g/mol. Its IUPAC name is 3-benzyl-3-azabicyclo[4.1.0]heptane-2-carbonitrile.

Molecular Properties

Compound Name3-benzyl-3-azabicyclo[4.1.0]heptane-2-carbonitrile
PubChem CID84679202
Molecular FormulaC14H16N2
Molecular Weight212.30 g/mol
Exact Mass212.13
IUPAC Name3-benzyl-3-azabicyclo[4.1.0]heptane-2-carbonitrile
SMILESN#CC1C2CC2CCN1Cc1ccccc1
InChIInChI=1S/C14H16N2/c15-9-14-13-8-12(13)6-7-16(14)10-11-4-2-1-3-5-11/h1-5,12-14H,6-8,10H2
InChIKeyCRFMVGXZNLAUKN-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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(1-benzyl-2-methylpiperidin-4-yl)cyanamide
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CID 83851093
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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-azabicyclo[4.1.0]heptane-2-carbonitrile?
The IUPAC name of 3-benzyl-3-azabicyclo[4.1.0]heptane-2-carbonitrile (CID 84679202) is 3-benzyl-3-azabicyclo[4.1.0]heptane-2-carbonitrile.
What is the SMILES notation for 3-benzyl-3-azabicyclo[4.1.0]heptane-2-carbonitrile?
The canonical SMILES for 3-benzyl-3-azabicyclo[4.1.0]heptane-2-carbonitrile is N#CC1C2CC2CCN1Cc1ccccc1.
What is the InChIKey of 3-benzyl-3-azabicyclo[4.1.0]heptane-2-carbonitrile?
The InChIKey is CRFMVGXZNLAUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2/c15-9-14-13-8-12(13)6-7-16(14)10-11-4-2-1-3-5-11/h1-5,12-14H,6-8,10H2.
What are the key properties of 3-benzyl-3-azabicyclo[4.1.0]heptane-2-carbonitrile?
3-benzyl-3-azabicyclo[4.1.0]heptane-2-carbonitrile has a molecular weight of 212.30 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-azabicyclo[4.1.0]heptane-2-carbonitrile is sourced from PubChem (CID 84679202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).