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

C8H12N2 — CID 55300274

IUPAC(2S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2CCC[C@H]2N1
InChIInChI=1S/C8H12N2/c9-5-7-4-6-2-1-3-8(6)10-7/h6-8,10H,1-4H2/t6-,7-,8+/m0/s1
InChIKeyZYWCCQZJLJTZIP-BIIVOSGPSA-N
MW136.20 g/mol
LogP1.04
Rot. Bonds

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

(2S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonitrile (PubChem CID 55300274) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is (2S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name(2S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonitrile
PubChem CID55300274
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name(2S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2CCC[C@H]2N1
InChIInChI=1S/C8H12N2/c9-5-7-4-6-2-1-3-8(6)10-7/h6-8,10H,1-4H2/t6-,7-,8+/m0/s1
InChIKeyZYWCCQZJLJTZIP-BIIVOSGPSA-N
XLogP1.04
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 ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonitrile?
The IUPAC name of (2S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonitrile (CID 55300274) is (2S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonitrile.
What is the SMILES notation for (2S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonitrile?
The canonical SMILES for (2S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonitrile is N#C[C@@H]1C[C@@H]2CCC[C@H]2N1.
What is the InChIKey of (2S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonitrile?
The InChIKey is ZYWCCQZJLJTZIP-BIIVOSGPSA-N. The full InChI is InChI=1S/C8H12N2/c9-5-7-4-6-2-1-3-8(6)10-7/h6-8,10H,1-4H2/t6-,7-,8+/m0/s1.
What are the key properties of (2S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonitrile?
(2S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonitrile has a molecular weight of 136.20 g/mol, XLogP of 1.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonitrile is sourced from PubChem (CID 55300274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).