5-[(3aR,6aS)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]pyridine-3-carbonitrile

C13H13N3 — CID 10242255

IUPAC5-[(3aR,6aS)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(C2=C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C13H13N3/c14-4-9-1-11(6-15-5-9)10-2-12-7-16-8-13(12)3-10/h1-2,5-6,12-13,16H,3,7-8H2/t12-,13+/m0/s1
InChIKeyHXFPKTYITQFKLH-QWHCGFSZSA-N
MW211.27 g/mol
LogP1.58
Rot. Bonds1

About 5-[(3aR,6aS)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]pyridine-3-carbonitrile

5-[(3aR,6aS)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]pyridine-3-carbonitrile (PubChem CID 10242255) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is 5-[(3aR,6aS)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(3aR,6aS)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]pyridine-3-carbonitrile
PubChem CID10242255
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name5-[(3aR,6aS)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(C2=C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C13H13N3/c14-4-9-1-11(6-15-5-9)10-2-12-7-16-8-13(12)3-10/h1-2,5-6,12-13,16H,3,7-8H2/t12-,13+/m0/s1
InChIKeyHXFPKTYITQFKLH-QWHCGFSZSA-N
XLogP1.58
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,6aS)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[(3aR,6aS)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]pyridine-3-carbonitrile (CID 10242255) is 5-[(3aR,6aS)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[(3aR,6aS)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[(3aR,6aS)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]pyridine-3-carbonitrile is N#Cc1cncc(C2=C[C@H]3CNC[C@H]3C2)c1.
What is the InChIKey of 5-[(3aR,6aS)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]pyridine-3-carbonitrile?
The InChIKey is HXFPKTYITQFKLH-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H13N3/c14-4-9-1-11(6-15-5-9)10-2-12-7-16-8-13(12)3-10/h1-2,5-6,12-13,16H,3,7-8H2/t12-,13+/m0/s1.
What are the key properties of 5-[(3aR,6aS)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]pyridine-3-carbonitrile?
5-[(3aR,6aS)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]pyridine-3-carbonitrile has a molecular weight of 211.27 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,6aS)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 10242255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).