5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole

C6H13N3 — CID 129099279

IUPAC5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole
SMILESCN1CC2NCNC2C1
InChIInChI=1S/C6H13N3/c1-9-2-5-6(3-9)8-4-7-5/h5-8H,2-4H2,1H3
InChIKeyQPHONPOKDDWVHD-UHFFFAOYSA-N
MW127.19 g/mol
LogP-1.18
Rot. Bonds

About 5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole

5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole (PubChem CID 129099279) has the molecular formula C6H13N3 and a molecular weight of 127.19 g/mol. Its IUPAC name is 5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole.

Molecular Properties

Compound Name5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole
PubChem CID129099279
Molecular FormulaC6H13N3
Molecular Weight127.19 g/mol
Exact Mass127.11
IUPAC Name5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole
SMILESCN1CC2NCNC2C1
InChIInChI=1S/C6H13N3/c1-9-2-5-6(3-9)8-4-7-5/h5-8H,2-4H2,1H3
InChIKeyQPHONPOKDDWVHD-UHFFFAOYSA-N
XLogP-1.18
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole 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 5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole?
The IUPAC name of 5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole (CID 129099279) is 5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole.
What is the SMILES notation for 5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole?
The canonical SMILES for 5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole is CN1CC2NCNC2C1.
What is the InChIKey of 5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole?
The InChIKey is QPHONPOKDDWVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3/c1-9-2-5-6(3-9)8-4-7-5/h5-8H,2-4H2,1H3.
What are the key properties of 5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole?
5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole has a molecular weight of 127.19 g/mol, XLogP of -1.18, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole is sourced from PubChem (CID 129099279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).