3-[[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole

C12H8Cl3N3O — CID 81176745

IUPAC3-[[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole
SMILESClCc1nc2cc(Cl)c(Cl)cc2n1Cc1ccon1
InChIInChI=1S/C12H8Cl3N3O/c13-5-12-16-10-3-8(14)9(15)4-11(10)18(12)6-7-1-2-19-17-7/h1-4H,5-6H2
InChIKeyIXDOCEBGHYOOQF-UHFFFAOYSA-N
MW316.58 g/mol
LogP4.12
Rot. Bonds3

About 3-[[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole

3-[[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole (PubChem CID 81176745) has the molecular formula C12H8Cl3N3O and a molecular weight of 316.58 g/mol. Its IUPAC name is 3-[[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole
PubChem CID81176745
Molecular FormulaC12H8Cl3N3O
Molecular Weight316.58 g/mol
Exact Mass314.97
IUPAC Name3-[[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole
SMILESClCc1nc2cc(Cl)c(Cl)cc2n1Cc1ccon1
InChIInChI=1S/C12H8Cl3N3O/c13-5-12-16-10-3-8(14)9(15)4-11(10)18(12)6-7-1-2-19-17-7/h1-4H,5-6H2
InChIKeyIXDOCEBGHYOOQF-UHFFFAOYSA-N
XLogP4.12
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.58
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]methyl]-1,2-oxazole
CID 81176870
5,6-dichloro-1-(1,2-oxazol-3-ylmethyl)benzimidazol-2-amine
CID 81178042
3-[[2-(chloromethyl)-5-iodobenzimidazol-1-yl]methyl]-1,2-oxazole
CID 81177416
[5-amino-1-(1,2-oxazol-3-ylmethyl)benzimidazol-2-yl]methanol
CID 81174050
3-[[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]methyl]-1,2-oxazole
CID 81178423
3-[[2-(2-chloroethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole
CID 81177225
3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole
CID 81177780
3-[[2-(chloromethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-1,2-oxazole
CID 81177532
5-[2-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 106420402
5-bromo-6-fluoro-1-(1,2-oxazol-3-ylmethyl)benzimidazol-2-amine
CID 81177907
5-fluoro-6-methyl-1-(1,2-oxazol-3-ylmethyl)benzimidazol-2-amine
CID 103593049
4-[[5-chloro-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]methyl]-1,3-thiazole
CID 66112596

Frequently Asked Questions

What is the IUPAC name of 3-[[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 3-[[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole (CID 81176745) is 3-[[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3-[[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3-[[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole is ClCc1nc2cc(Cl)c(Cl)cc2n1Cc1ccon1.
What is the InChIKey of 3-[[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole?
The InChIKey is IXDOCEBGHYOOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl3N3O/c13-5-12-16-10-3-8(14)9(15)4-11(10)18(12)6-7-1-2-19-17-7/h1-4H,5-6H2.
What are the key properties of 3-[[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole?
3-[[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole has a molecular weight of 316.58 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 81176745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).