(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonitrile

C8H12N2 — CID 55300736

IUPAC(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonitrile
SMILESN#CC1NC[C@@H]2CCC[C@H]12
InChIInChI=1S/C8H12N2/c9-4-8-7-3-1-2-6(7)5-10-8/h6-8,10H,1-3,5H2/t6-,7-,8?/m0/s1
InChIKeyYVJNNEITXBTHSZ-WPZUCAASSA-N
MW136.20 g/mol
LogP0.90
Rot. Bonds

About (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonitrile

(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonitrile (PubChem CID 55300736) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonitrile.

Molecular Properties

Compound Name(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonitrile
PubChem CID55300736
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonitrile
SMILESN#CC1NC[C@@H]2CCC[C@H]12
InChIInChI=1S/C8H12N2/c9-4-8-7-3-1-2-6(7)5-10-8/h6-8,10H,1-3,5H2/t6-,7-,8?/m0/s1
InChIKeyYVJNNEITXBTHSZ-WPZUCAASSA-N
XLogP0.90
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonitrile?
The IUPAC name of (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonitrile (CID 55300736) is (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonitrile.
What is the SMILES notation for (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonitrile?
The canonical SMILES for (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonitrile is N#CC1NC[C@@H]2CCC[C@H]12.
What is the InChIKey of (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonitrile?
The InChIKey is YVJNNEITXBTHSZ-WPZUCAASSA-N. The full InChI is InChI=1S/C8H12N2/c9-4-8-7-3-1-2-6(7)5-10-8/h6-8,10H,1-3,5H2/t6-,7-,8?/m0/s1.
What are the key properties of (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonitrile?
(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonitrile has a molecular weight of 136.20 g/mol, XLogP of 0.90, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonitrile is sourced from PubChem (CID 55300736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).