1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole-4-carbonitrile

C7H11N3 — CID 91379562

IUPAC1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole-4-carbonitrile
SMILESN#CC1NCC2CNCC21
InChIInChI=1S/C7H11N3/c8-1-7-6-4-9-2-5(6)3-10-7/h5-7,9-10H,2-4H2
InChIKeyODUOMHBXBKQMNP-UHFFFAOYSA-N
MW137.19 g/mol
LogP-0.68
Rot. Bonds

About 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole-4-carbonitrile

1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole-4-carbonitrile (PubChem CID 91379562) has the molecular formula C7H11N3 and a molecular weight of 137.19 g/mol. Its IUPAC name is 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole-4-carbonitrile.

Molecular Properties

Compound Name1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole-4-carbonitrile
PubChem CID91379562
Molecular FormulaC7H11N3
Molecular Weight137.19 g/mol
Exact Mass137.10
IUPAC Name1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole-4-carbonitrile
SMILESN#CC1NCC2CNCC21
InChIInChI=1S/C7H11N3/c8-1-7-6-4-9-2-5(6)3-10-7/h5-7,9-10H,2-4H2
InChIKeyODUOMHBXBKQMNP-UHFFFAOYSA-N
XLogP-0.68
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.19
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole-4-carbonitrile?
The IUPAC name of 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole-4-carbonitrile (CID 91379562) is 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole-4-carbonitrile.
What is the SMILES notation for 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole-4-carbonitrile?
The canonical SMILES for 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole-4-carbonitrile is N#CC1NCC2CNCC21.
What is the InChIKey of 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole-4-carbonitrile?
The InChIKey is ODUOMHBXBKQMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3/c8-1-7-6-4-9-2-5(6)3-10-7/h5-7,9-10H,2-4H2.
What are the key properties of 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole-4-carbonitrile?
1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole-4-carbonitrile has a molecular weight of 137.19 g/mol, XLogP of -0.68, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole-4-carbonitrile is sourced from PubChem (CID 91379562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).