3-[[2-(chloromethyl)-5-iodobenzimidazol-1-yl]methyl]-1,2-oxazole

C12H9ClIN3O — CID 81177416

IUPAC3-[[2-(chloromethyl)-5-iodobenzimidazol-1-yl]methyl]-1,2-oxazole
SMILESClCc1nc2cc(I)ccc2n1Cc1ccon1
InChIInChI=1S/C12H9ClIN3O/c13-6-12-15-10-5-8(14)1-2-11(10)17(12)7-9-3-4-18-16-9/h1-5H,6-7H2
InChIKeyGEJJRTHJABMTKZ-UHFFFAOYSA-N
MW373.58 g/mol
LogP3.42
Rot. Bonds3

About 3-[[2-(chloromethyl)-5-iodobenzimidazol-1-yl]methyl]-1,2-oxazole

3-[[2-(chloromethyl)-5-iodobenzimidazol-1-yl]methyl]-1,2-oxazole (PubChem CID 81177416) has the molecular formula C12H9ClIN3O and a molecular weight of 373.58 g/mol. Its IUPAC name is 3-[[2-(chloromethyl)-5-iodobenzimidazol-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[[2-(chloromethyl)-5-iodobenzimidazol-1-yl]methyl]-1,2-oxazole
PubChem CID81177416
Molecular FormulaC12H9ClIN3O
Molecular Weight373.58 g/mol
Exact Mass372.95
IUPAC Name3-[[2-(chloromethyl)-5-iodobenzimidazol-1-yl]methyl]-1,2-oxazole
SMILESClCc1nc2cc(I)ccc2n1Cc1ccon1
InChIInChI=1S/C12H9ClIN3O/c13-6-12-15-10-5-8(14)1-2-11(10)17(12)7-9-3-4-18-16-9/h1-5H,6-7H2
InChIKeyGEJJRTHJABMTKZ-UHFFFAOYSA-N
XLogP3.42
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.58
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[2-(chloromethyl)-5-iodobenzimidazol-1-yl]methyl]-1,2-oxazole 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

3-[[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole
CID 81176745
3-[[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]methyl]-1,2-oxazole
CID 81176870
1-[(5-bromothiophen-2-yl)methyl]-2-(chloromethyl)-5-iodobenzimidazole
CID 66082262
2-(chloromethyl)-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole
CID 66079632
2-(chloromethyl)-5-iodo-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole
CID 66081463
[5-amino-1-(1,2-oxazol-3-ylmethyl)benzimidazol-2-yl]methanol
CID 81174050
1-[(3-bromophenyl)methyl]-2-(chloromethyl)-5-iodobenzimidazole
CID 66081837
3-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,2-oxazole
CID 81178423
3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole
CID 81177780
2-(chloromethyl)-5-iodo-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
CID 102906948
3-[[2-(2-chloroethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole
CID 81177225
6-iodo-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 81178039

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(chloromethyl)-5-iodobenzimidazol-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 3-[[2-(chloromethyl)-5-iodobenzimidazol-1-yl]methyl]-1,2-oxazole (CID 81177416) is 3-[[2-(chloromethyl)-5-iodobenzimidazol-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3-[[2-(chloromethyl)-5-iodobenzimidazol-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3-[[2-(chloromethyl)-5-iodobenzimidazol-1-yl]methyl]-1,2-oxazole is ClCc1nc2cc(I)ccc2n1Cc1ccon1.
What is the InChIKey of 3-[[2-(chloromethyl)-5-iodobenzimidazol-1-yl]methyl]-1,2-oxazole?
The InChIKey is GEJJRTHJABMTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClIN3O/c13-6-12-15-10-5-8(14)1-2-11(10)17(12)7-9-3-4-18-16-9/h1-5H,6-7H2.
What are the key properties of 3-[[2-(chloromethyl)-5-iodobenzimidazol-1-yl]methyl]-1,2-oxazole?
3-[[2-(chloromethyl)-5-iodobenzimidazol-1-yl]methyl]-1,2-oxazole has a molecular weight of 373.58 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(chloromethyl)-5-iodobenzimidazol-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 81177416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).