1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-d]imidazole

C5H11N3 — CID 91230233

IUPAC1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-d]imidazole
SMILESC1NC2CNCC2N1
InChIInChI=1S/C5H11N3/c1-4-5(2-6-1)8-3-7-4/h4-8H,1-3H2
InChIKeyFAKJWONACLPAQW-UHFFFAOYSA-N
MW113.16 g/mol
LogP-1.52
Rot. Bonds

About 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-d]imidazole

1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-d]imidazole (PubChem CID 91230233) has the molecular formula C5H11N3 and a molecular weight of 113.16 g/mol. Its IUPAC name is 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-d]imidazole.

Molecular Properties

Compound Name1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-d]imidazole
PubChem CID91230233
Molecular FormulaC5H11N3
Molecular Weight113.16 g/mol
Exact Mass113.10
IUPAC Name1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-d]imidazole
SMILESC1NC2CNCC2N1
InChIInChI=1S/C5H11N3/c1-4-5(2-6-1)8-3-7-4/h4-8H,1-3H2
InChIKeyFAKJWONACLPAQW-UHFFFAOYSA-N
XLogP-1.52
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 5-1.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-d]imidazole?
The IUPAC name of 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-d]imidazole (CID 91230233) is 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-d]imidazole.
What is the SMILES notation for 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-d]imidazole?
The canonical SMILES for 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-d]imidazole is C1NC2CNCC2N1.
What is the InChIKey of 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-d]imidazole?
The InChIKey is FAKJWONACLPAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3/c1-4-5(2-6-1)8-3-7-4/h4-8H,1-3H2.
What are the key properties of 1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-d]imidazole?
1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-d]imidazole has a molecular weight of 113.16 g/mol, XLogP of -1.52, 0 rotatable bonds, 3 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-d]imidazole is sourced from PubChem (CID 91230233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).