3,3a,4,7a-tetrahydrobenzimidazol-5-imine

C7H9N3 — CID 123474456

IUPAC3,3a,4,7a-tetrahydrobenzimidazol-5-imine
SMILES[H]/N=C1\C=CC2N=CNC2C1
InChIInChI=1S/C7H9N3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-2,4,6-8H,3H2,(H,9,10)/b8-5+
InChIKeyWRFKBIDHEPMOOY-VMPITWQZSA-N
MW135.17 g/mol
LogP0.33
Rot. Bonds

About 3,3a,4,7a-tetrahydrobenzimidazol-5-imine

3,3a,4,7a-tetrahydrobenzimidazol-5-imine (PubChem CID 123474456) has the molecular formula C7H9N3 and a molecular weight of 135.17 g/mol. Its IUPAC name is 3,3a,4,7a-tetrahydrobenzimidazol-5-imine.

Molecular Properties

Compound Name3,3a,4,7a-tetrahydrobenzimidazol-5-imine
PubChem CID123474456
Molecular FormulaC7H9N3
Molecular Weight135.17 g/mol
Exact Mass135.08
IUPAC Name3,3a,4,7a-tetrahydrobenzimidazol-5-imine
SMILES[H]/N=C1\C=CC2N=CNC2C1
InChIInChI=1S/C7H9N3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-2,4,6-8H,3H2,(H,9,10)/b8-5+
InChIKeyWRFKBIDHEPMOOY-VMPITWQZSA-N
XLogP0.33
TPSA48.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3,3a,4,7a-tetrahydrobenzimidazol-5-imine with MolForge

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

Launch Full Analysis

Related Compounds

3a,4,5,7a-Tetrahydro-1h-benzo[d]imidazole
CID 177256753
3a,4,5,6-tetrahydro-1H-benzimidazole
CID 72302635
3,3a,4,5-tetrahydro-2H-benzimidazol-4-amine
CID 90697220
5-methyl-3a,7a-dihydro-3H-imidazo[4,5-b]pyridine
CID 176545704

Frequently Asked Questions

What is the IUPAC name of 3,3a,4,7a-tetrahydrobenzimidazol-5-imine?
The IUPAC name of 3,3a,4,7a-tetrahydrobenzimidazol-5-imine (CID 123474456) is 3,3a,4,7a-tetrahydrobenzimidazol-5-imine.
What is the SMILES notation for 3,3a,4,7a-tetrahydrobenzimidazol-5-imine?
The canonical SMILES for 3,3a,4,7a-tetrahydrobenzimidazol-5-imine is [H]/N=C1\C=CC2N=CNC2C1.
What is the InChIKey of 3,3a,4,7a-tetrahydrobenzimidazol-5-imine?
The InChIKey is WRFKBIDHEPMOOY-VMPITWQZSA-N. The full InChI is InChI=1S/C7H9N3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-2,4,6-8H,3H2,(H,9,10)/b8-5+.
What are the key properties of 3,3a,4,7a-tetrahydrobenzimidazol-5-imine?
3,3a,4,7a-tetrahydrobenzimidazol-5-imine has a molecular weight of 135.17 g/mol, XLogP of 0.33, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,7a-tetrahydrobenzimidazol-5-imine is sourced from PubChem (CID 123474456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).