6-iodo-3a,7a-dihydro-1H-benzimidazole

C7H7IN2 — CID 121420126

IUPAC6-iodo-3a,7a-dihydro-1H-benzimidazole
SMILESIC1=CC2NC=NC2C=C1
InChIInChI=1S/C7H7IN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4,6-7H,(H,9,10)
InChIKeyZRPLMYYFHAKOHM-UHFFFAOYSA-N
MW246.05 g/mol
LogP1.24
Rot. Bonds

About 6-iodo-3a,7a-dihydro-1H-benzimidazole

6-iodo-3a,7a-dihydro-1H-benzimidazole (PubChem CID 121420126) has the molecular formula C7H7IN2 and a molecular weight of 246.05 g/mol. Its IUPAC name is 6-iodo-3a,7a-dihydro-1H-benzimidazole.

Molecular Properties

Compound Name6-iodo-3a,7a-dihydro-1H-benzimidazole
PubChem CID121420126
Molecular FormulaC7H7IN2
Molecular Weight246.05 g/mol
Exact Mass245.97
IUPAC Name6-iodo-3a,7a-dihydro-1H-benzimidazole
SMILESIC1=CC2NC=NC2C=C1
InChIInChI=1S/C7H7IN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4,6-7H,(H,9,10)
InChIKeyZRPLMYYFHAKOHM-UHFFFAOYSA-N
XLogP1.24
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.05
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-iodo-3a,7a-dihydro-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

4,7-difluoro-3a,7a-dihydro-1H-benzimidazole
CID 89300197
3a,7a-dihydro-1H-benzimidazole
CID 15762978
3a,4-dihydro-1H-benzimidazole
CID 18186079
6-methyl-3a,7a-dihydro-1H-benzimidazole
CID 70333893
1,3a,4,7-Tetrahydrobenzimidazol-7-ylium bromide
CID 88697461
6-ethyl-3a,7a-dihydro-1H-benzimidazole
CID 89093625
3a,7a-dihydro-1H-benzimidazol-2-amine
CID 89881858
2-chloro-3a,7a-dihydro-1H-benzimidazole
CID 91312148
3a,7a-dihydro-1H-benzimidazole;ethane
CID 123269322
3a,7a-dihydro-1H-benzimidazole;molecular hydrogen
CID 144272358
CID 145233282
CID 145233282
3a,7a-dihydro-3H-benzimidazol-5-amine
CID 145552022

Frequently Asked Questions

What is the IUPAC name of 6-iodo-3a,7a-dihydro-1H-benzimidazole?
The IUPAC name of 6-iodo-3a,7a-dihydro-1H-benzimidazole (CID 121420126) is 6-iodo-3a,7a-dihydro-1H-benzimidazole.
What is the SMILES notation for 6-iodo-3a,7a-dihydro-1H-benzimidazole?
The canonical SMILES for 6-iodo-3a,7a-dihydro-1H-benzimidazole is IC1=CC2NC=NC2C=C1.
What is the InChIKey of 6-iodo-3a,7a-dihydro-1H-benzimidazole?
The InChIKey is ZRPLMYYFHAKOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7IN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4,6-7H,(H,9,10).
What are the key properties of 6-iodo-3a,7a-dihydro-1H-benzimidazole?
6-iodo-3a,7a-dihydro-1H-benzimidazole has a molecular weight of 246.05 g/mol, XLogP of 1.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3a,7a-dihydro-1H-benzimidazole is sourced from PubChem (CID 121420126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).