5-[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]pyridine-3-carbonitrile

C12H14N4 — CID 10465833

IUPAC5-[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(N2CC[C@H]3CN[C@H]3C2)c1
InChIInChI=1S/C12H14N4/c13-4-9-3-11(7-14-5-9)16-2-1-10-6-15-12(10)8-16/h3,5,7,10,12,15H,1-2,6,8H2/t10-,12-/m0/s1
InChIKeyDHAPEAFRILEWCS-JQWIXIFHSA-N
MW214.27 g/mol
LogP0.75
Rot. Bonds1

About 5-[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]pyridine-3-carbonitrile

5-[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]pyridine-3-carbonitrile (PubChem CID 10465833) has the molecular formula C12H14N4 and a molecular weight of 214.27 g/mol. Its IUPAC name is 5-[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]pyridine-3-carbonitrile
PubChem CID10465833
Molecular FormulaC12H14N4
Molecular Weight214.27 g/mol
Exact Mass214.12
IUPAC Name5-[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(N2CC[C@H]3CN[C@H]3C2)c1
InChIInChI=1S/C12H14N4/c13-4-9-3-11(7-14-5-9)16-2-1-10-6-15-12(10)8-16/h3,5,7,10,12,15H,1-2,6,8H2/t10-,12-/m0/s1
InChIKeyDHAPEAFRILEWCS-JQWIXIFHSA-N
XLogP0.75
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]pyridine-3-carbonitrile (CID 10465833) is 5-[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]pyridine-3-carbonitrile is N#Cc1cncc(N2CC[C@H]3CN[C@H]3C2)c1.
What is the InChIKey of 5-[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]pyridine-3-carbonitrile?
The InChIKey is DHAPEAFRILEWCS-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H14N4/c13-4-9-3-11(7-14-5-9)16-2-1-10-6-15-12(10)8-16/h3,5,7,10,12,15H,1-2,6,8H2/t10-,12-/m0/s1.
What are the key properties of 5-[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]pyridine-3-carbonitrile?
5-[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]pyridine-3-carbonitrile has a molecular weight of 214.27 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 10465833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).