2-[[(E)-2-bromoethenoxy]methyl]-1-(1,2-dibromoethyl)benzimidazole

C12H11Br3N2O — CID 12530744

IUPAC2-[[(E)-2-bromoethenoxy]methyl]-1-(1,2-dibromoethyl)benzimidazole
SMILESBr/C=C/OCc1nc2ccccc2n1C(Br)CBr
InChIInChI=1S/C12H11Br3N2O/c13-5-6-18-8-12-16-9-3-1-2-4-10(9)17(12)11(15)7-14/h1-6,11H,7-8H2/b6-5+
InChIKeyLIEGSOPKTWESQW-AATRIKPKSA-N
MW438.95 g/mol
LogP4.71
Rot. Bonds5

About 2-[[(E)-2-bromoethenoxy]methyl]-1-(1,2-dibromoethyl)benzimidazole

2-[[(E)-2-bromoethenoxy]methyl]-1-(1,2-dibromoethyl)benzimidazole (PubChem CID 12530744) has the molecular formula C12H11Br3N2O and a molecular weight of 438.95 g/mol. Its IUPAC name is 2-[[(E)-2-bromoethenoxy]methyl]-1-(1,2-dibromoethyl)benzimidazole.

Molecular Properties

Compound Name2-[[(E)-2-bromoethenoxy]methyl]-1-(1,2-dibromoethyl)benzimidazole
PubChem CID12530744
Molecular FormulaC12H11Br3N2O
Molecular Weight438.95 g/mol
Exact Mass435.84
IUPAC Name2-[[(E)-2-bromoethenoxy]methyl]-1-(1,2-dibromoethyl)benzimidazole
SMILESBr/C=C/OCc1nc2ccccc2n1C(Br)CBr
InChIInChI=1S/C12H11Br3N2O/c13-5-6-18-8-12-16-9-3-1-2-4-10(9)17(12)11(15)7-14/h1-6,11H,7-8H2/b6-5+
InChIKeyLIEGSOPKTWESQW-AATRIKPKSA-N
XLogP4.71
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.95
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(methoxymethyl)-1-[(1R)-1-phenylethyl]benzimidazole
CID 975484
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CID 16624637
2-[(2-bromo-4-chlorophenoxy)methyl]-1-(difluoromethyl)benzimidazole
CID 16625202
2-[(1-propan-2-ylbenzimidazol-2-yl)methoxy]acetic acid
CID 61329129
2-(piperidin-4-yloxymethyl)-1-propan-2-ylbenzimidazole
CID 63870066
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(4-methoxyphenyl)acetate
CID 16624713
1-but-3-en-2-yl-2-ethylbenzimidazole
CID 116622499
2-(iodomethyl)-1-methylbenzimidazole
CID 20803299
2-[(4-methoxyphenyl)methyl]-1-propan-2-ylbenzimidazole
CID 5016671
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-propan-2-ylbenzoate
CID 16624687
[1-(difluoromethyl)benzimidazol-2-yl]methyl 5,6-dichloropyridine-3-carboxylate
CID 16624802
2-[(2-methoxyphenoxy)methyl]-1-(1-phenylethyl)benzimidazole
CID 5088785

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-bromoethenoxy]methyl]-1-(1,2-dibromoethyl)benzimidazole?
The IUPAC name of 2-[[(E)-2-bromoethenoxy]methyl]-1-(1,2-dibromoethyl)benzimidazole (CID 12530744) is 2-[[(E)-2-bromoethenoxy]methyl]-1-(1,2-dibromoethyl)benzimidazole.
What is the SMILES notation for 2-[[(E)-2-bromoethenoxy]methyl]-1-(1,2-dibromoethyl)benzimidazole?
The canonical SMILES for 2-[[(E)-2-bromoethenoxy]methyl]-1-(1,2-dibromoethyl)benzimidazole is Br/C=C/OCc1nc2ccccc2n1C(Br)CBr.
What is the InChIKey of 2-[[(E)-2-bromoethenoxy]methyl]-1-(1,2-dibromoethyl)benzimidazole?
The InChIKey is LIEGSOPKTWESQW-AATRIKPKSA-N. The full InChI is InChI=1S/C12H11Br3N2O/c13-5-6-18-8-12-16-9-3-1-2-4-10(9)17(12)11(15)7-14/h1-6,11H,7-8H2/b6-5+.
What are the key properties of 2-[[(E)-2-bromoethenoxy]methyl]-1-(1,2-dibromoethyl)benzimidazole?
2-[[(E)-2-bromoethenoxy]methyl]-1-(1,2-dibromoethyl)benzimidazole has a molecular weight of 438.95 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-bromoethenoxy]methyl]-1-(1,2-dibromoethyl)benzimidazole is sourced from PubChem (CID 12530744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).