6-cyclohexyl-7,8-diazabicyclo[4.2.0]oct-7-ene-1-carbonitrile

C13H19N3 — CID 90862346

IUPAC6-cyclohexyl-7,8-diazabicyclo[4.2.0]oct-7-ene-1-carbonitrile
SMILESN#CC12CCCCC1(C1CCCCC1)N=N2
InChIInChI=1S/C13H19N3/c14-10-12-8-4-5-9-13(12,16-15-12)11-6-2-1-3-7-11/h11H,1-9H2
InChIKeyDCGIDNRINRCMCX-UHFFFAOYSA-N
MW217.32 g/mol
LogP3.61
Rot. Bonds1

About 6-cyclohexyl-7,8-diazabicyclo[4.2.0]oct-7-ene-1-carbonitrile

6-cyclohexyl-7,8-diazabicyclo[4.2.0]oct-7-ene-1-carbonitrile (PubChem CID 90862346) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 6-cyclohexyl-7,8-diazabicyclo[4.2.0]oct-7-ene-1-carbonitrile.

Molecular Properties

Compound Name6-cyclohexyl-7,8-diazabicyclo[4.2.0]oct-7-ene-1-carbonitrile
PubChem CID90862346
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name6-cyclohexyl-7,8-diazabicyclo[4.2.0]oct-7-ene-1-carbonitrile
SMILESN#CC12CCCCC1(C1CCCCC1)N=N2
InChIInChI=1S/C13H19N3/c14-10-12-8-4-5-9-13(12,16-15-12)11-6-2-1-3-7-11/h11H,1-9H2
InChIKeyDCGIDNRINRCMCX-UHFFFAOYSA-N
XLogP3.61
TPSA48.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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tris(1-cyclohexylcyclohexyl)phosphane
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1-bromocycloheptane-1-carbonitrile
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(3aS,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carbonitrile
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(4aS,8aR,9aS,10aR)-10-hydroxy-2,3,4,5,6,7,8,8a,9,9a-decahydro-1H-acridine-4a,10a-dicarbonitrile
CID 910645

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-7,8-diazabicyclo[4.2.0]oct-7-ene-1-carbonitrile?
The IUPAC name of 6-cyclohexyl-7,8-diazabicyclo[4.2.0]oct-7-ene-1-carbonitrile (CID 90862346) is 6-cyclohexyl-7,8-diazabicyclo[4.2.0]oct-7-ene-1-carbonitrile.
What is the SMILES notation for 6-cyclohexyl-7,8-diazabicyclo[4.2.0]oct-7-ene-1-carbonitrile?
The canonical SMILES for 6-cyclohexyl-7,8-diazabicyclo[4.2.0]oct-7-ene-1-carbonitrile is N#CC12CCCCC1(C1CCCCC1)N=N2.
What is the InChIKey of 6-cyclohexyl-7,8-diazabicyclo[4.2.0]oct-7-ene-1-carbonitrile?
The InChIKey is DCGIDNRINRCMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c14-10-12-8-4-5-9-13(12,16-15-12)11-6-2-1-3-7-11/h11H,1-9H2.
What are the key properties of 6-cyclohexyl-7,8-diazabicyclo[4.2.0]oct-7-ene-1-carbonitrile?
6-cyclohexyl-7,8-diazabicyclo[4.2.0]oct-7-ene-1-carbonitrile has a molecular weight of 217.32 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-7,8-diazabicyclo[4.2.0]oct-7-ene-1-carbonitrile is sourced from PubChem (CID 90862346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).