5-bromo-2-(2-chloroethyl)-1-(2-methyloxolan-3-yl)benzimidazole

C14H16BrClN2O — CID 82728645

IUPAC5-bromo-2-(2-chloroethyl)-1-(2-methyloxolan-3-yl)benzimidazole
SMILESCC1OCCC1n1c(CCCl)nc2cc(Br)ccc21
InChIInChI=1S/C14H16BrClN2O/c1-9-12(5-7-19-9)18-13-3-2-10(15)8-11(13)17-14(18)4-6-16/h2-3,8-9,12H,4-7H2,1H3
InChIKeyMFZKXDSENLYPCX-UHFFFAOYSA-N
MW343.65 g/mol
LogP3.93
Rot. Bonds3

About 5-bromo-2-(2-chloroethyl)-1-(2-methyloxolan-3-yl)benzimidazole

5-bromo-2-(2-chloroethyl)-1-(2-methyloxolan-3-yl)benzimidazole (PubChem CID 82728645) has the molecular formula C14H16BrClN2O and a molecular weight of 343.65 g/mol. Its IUPAC name is 5-bromo-2-(2-chloroethyl)-1-(2-methyloxolan-3-yl)benzimidazole.

Molecular Properties

Compound Name5-bromo-2-(2-chloroethyl)-1-(2-methyloxolan-3-yl)benzimidazole
PubChem CID82728645
Molecular FormulaC14H16BrClN2O
Molecular Weight343.65 g/mol
Exact Mass342.01
IUPAC Name5-bromo-2-(2-chloroethyl)-1-(2-methyloxolan-3-yl)benzimidazole
SMILESCC1OCCC1n1c(CCCl)nc2cc(Br)ccc21
InChIInChI=1S/C14H16BrClN2O/c1-9-12(5-7-19-9)18-13-3-2-10(15)8-11(13)17-14(18)4-6-16/h2-3,8-9,12H,4-7H2,1H3
InChIKeyMFZKXDSENLYPCX-UHFFFAOYSA-N
XLogP3.93
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.65
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-5-fluoro-1-(2-methyloxolan-3-yl)benzimidazole
CID 82728865
5-bromo-2-(2-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole
CID 43667494
6-bromo-2-(2-chloroethyl)-1-(2,3-dimethylcyclohexyl)benzimidazole
CID 65344880
5-bromo-2-(chloromethyl)-1-cyclopropylbenzimidazole
CID 43660199
5-bromo-2-(2-chloroethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole
CID 60855956
5-(2-chloroethyl)-1,3-dimethyl-6-(2-methyloxolan-3-yl)imidazo[4,5-d]pyrazole
CID 82729084
5-bromo-2-(2-chloroethyl)-1-(2-cyclobutylethyl)benzimidazole
CID 113479132
6-bromo-2-(2-chloroethyl)-1-(2,2-dimethyloxan-4-yl)benzimidazole
CID 83034239
5-bromo-1-[(4-bromophenyl)methyl]-2-(2-chloroethyl)benzimidazole
CID 60780183
5-bromo-2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole
CID 63545228
5-iodo-1-(2-methyloxolan-3-yl)benzimidazol-2-amine
CID 82729283
5-fluoro-1-(2-methyloxolan-3-yl)benzimidazol-2-amine
CID 82729284

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-chloroethyl)-1-(2-methyloxolan-3-yl)benzimidazole?
The IUPAC name of 5-bromo-2-(2-chloroethyl)-1-(2-methyloxolan-3-yl)benzimidazole (CID 82728645) is 5-bromo-2-(2-chloroethyl)-1-(2-methyloxolan-3-yl)benzimidazole.
What is the SMILES notation for 5-bromo-2-(2-chloroethyl)-1-(2-methyloxolan-3-yl)benzimidazole?
The canonical SMILES for 5-bromo-2-(2-chloroethyl)-1-(2-methyloxolan-3-yl)benzimidazole is CC1OCCC1n1c(CCCl)nc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-2-(2-chloroethyl)-1-(2-methyloxolan-3-yl)benzimidazole?
The InChIKey is MFZKXDSENLYPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2O/c1-9-12(5-7-19-9)18-13-3-2-10(15)8-11(13)17-14(18)4-6-16/h2-3,8-9,12H,4-7H2,1H3.
What are the key properties of 5-bromo-2-(2-chloroethyl)-1-(2-methyloxolan-3-yl)benzimidazole?
5-bromo-2-(2-chloroethyl)-1-(2-methyloxolan-3-yl)benzimidazole has a molecular weight of 343.65 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-chloroethyl)-1-(2-methyloxolan-3-yl)benzimidazole is sourced from PubChem (CID 82728645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).