3a,6,7,7a-tetrahydro-1H-benzimidazole

C7H10N2 — CID 177256753

IUPAC3a,6,7,7a-tetrahydro-1H-benzimidazole
SMILESC1=CC2N=CNC2CC1
InChIInChI=1S/C7H10N2/c1-2-4-7-6(3-1)8-5-9-7/h1,3,5-7H,2,4H2,(H,8,9)
InChIKeyUVXQBOIMODPZRM-UHFFFAOYSA-N
MW122.17 g/mol
LogP0.71
Rot. Bonds

About 3a,6,7,7a-tetrahydro-1H-benzimidazole

3a,6,7,7a-tetrahydro-1H-benzimidazole (PubChem CID 177256753) has the molecular formula C7H10N2 and a molecular weight of 122.17 g/mol. Its IUPAC name is 3a,6,7,7a-tetrahydro-1H-benzimidazole.

Molecular Properties

Compound Name3a,6,7,7a-tetrahydro-1H-benzimidazole
PubChem CID177256753
Molecular FormulaC7H10N2
Molecular Weight122.17 g/mol
Exact Mass122.08
IUPAC Name3a,6,7,7a-tetrahydro-1H-benzimidazole
SMILESC1=CC2N=CNC2CC1
InChIInChI=1S/C7H10N2/c1-2-4-7-6(3-1)8-5-9-7/h1,3,5-7H,2,4H2,(H,8,9)
InChIKeyUVXQBOIMODPZRM-UHFFFAOYSA-N
XLogP0.71
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3a,6,7,7a-tetrahydro-1H-benzimidazole 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

6-fluoro-5-methyl-3a,6,7,7a-tetrahydro-1H-benzimidazole
CID 163582524
3a,7a-dihydro-1H-benzimidazole
CID 15762978
3a,4-dihydro-1H-benzimidazole
CID 18186079
3a,4,5,6-tetrahydro-1H-benzimidazole
CID 72302635
4-ethyl-3a,7a-dihydro-1H-benzimidazole
CID 91578376
4,6,7,7a-tetrahydro-1H-cyclopenta[d]pyrimidine
CID 123202775
3,3a,4,7a-Tetrahydrobenzimidazol-5-imine
CID 123474456
5-(2,5-dihydro-1H-pyrrol-2-yl)-4,5-dihydro-1H-imidazole
CID 126746270
5-ethenyl-4-[(Z)-prop-1-enyl]-4,5-dihydro-1H-imidazole;molecular hydrogen
CID 144094904
3a,7a-dihydro-1H-benzimidazole;molecular hydrogen
CID 144272358
CID 145233282
CID 145233282
(3aR)-3a,4-dihydro-1H-benzimidazole
CID 146593659

Frequently Asked Questions

What is the IUPAC name of 3a,6,7,7a-tetrahydro-1H-benzimidazole?
The IUPAC name of 3a,6,7,7a-tetrahydro-1H-benzimidazole (CID 177256753) is 3a,6,7,7a-tetrahydro-1H-benzimidazole.
What is the SMILES notation for 3a,6,7,7a-tetrahydro-1H-benzimidazole?
The canonical SMILES for 3a,6,7,7a-tetrahydro-1H-benzimidazole is C1=CC2N=CNC2CC1.
What is the InChIKey of 3a,6,7,7a-tetrahydro-1H-benzimidazole?
The InChIKey is UVXQBOIMODPZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2/c1-2-4-7-6(3-1)8-5-9-7/h1,3,5-7H,2,4H2,(H,8,9).
What are the key properties of 3a,6,7,7a-tetrahydro-1H-benzimidazole?
3a,6,7,7a-tetrahydro-1H-benzimidazole has a molecular weight of 122.17 g/mol, XLogP of 0.71, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,6,7,7a-tetrahydro-1H-benzimidazole is sourced from PubChem (CID 177256753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).