5-bromo-2-(chloromethyl)-1-(1-methoxypropan-2-yl)benzimidazole

C12H14BrClN2O — CID 43660026

IUPAC5-bromo-2-(chloromethyl)-1-(1-methoxypropan-2-yl)benzimidazole
SMILESCOCC(C)n1c(CCl)nc2cc(Br)ccc21
InChIInChI=1S/C12H14BrClN2O/c1-8(7-17-2)16-11-4-3-9(13)5-10(11)15-12(16)6-14/h3-5,8H,6-7H2,1-2H3
InChIKeyIIPLFPMRGSTFNK-UHFFFAOYSA-N
MW317.61 g/mol
LogP3.74
Rot. Bonds4

About 5-bromo-2-(chloromethyl)-1-(1-methoxypropan-2-yl)benzimidazole

5-bromo-2-(chloromethyl)-1-(1-methoxypropan-2-yl)benzimidazole (PubChem CID 43660026) has the molecular formula C12H14BrClN2O and a molecular weight of 317.61 g/mol. Its IUPAC name is 5-bromo-2-(chloromethyl)-1-(1-methoxypropan-2-yl)benzimidazole.

Molecular Properties

Compound Name5-bromo-2-(chloromethyl)-1-(1-methoxypropan-2-yl)benzimidazole
PubChem CID43660026
Molecular FormulaC12H14BrClN2O
Molecular Weight317.61 g/mol
Exact Mass316.00
IUPAC Name5-bromo-2-(chloromethyl)-1-(1-methoxypropan-2-yl)benzimidazole
SMILESCOCC(C)n1c(CCl)nc2cc(Br)ccc21
InChIInChI=1S/C12H14BrClN2O/c1-8(7-17-2)16-11-4-3-9(13)5-10(11)15-12(16)6-14/h3-5,8H,6-7H2,1-2H3
InChIKeyIIPLFPMRGSTFNK-UHFFFAOYSA-N
XLogP3.74
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.61
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(chloromethyl)-1-(1-methoxypropan-2-yl)benzimidazole?
The IUPAC name of 5-bromo-2-(chloromethyl)-1-(1-methoxypropan-2-yl)benzimidazole (CID 43660026) is 5-bromo-2-(chloromethyl)-1-(1-methoxypropan-2-yl)benzimidazole.
What is the SMILES notation for 5-bromo-2-(chloromethyl)-1-(1-methoxypropan-2-yl)benzimidazole?
The canonical SMILES for 5-bromo-2-(chloromethyl)-1-(1-methoxypropan-2-yl)benzimidazole is COCC(C)n1c(CCl)nc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-2-(chloromethyl)-1-(1-methoxypropan-2-yl)benzimidazole?
The InChIKey is IIPLFPMRGSTFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2O/c1-8(7-17-2)16-11-4-3-9(13)5-10(11)15-12(16)6-14/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 5-bromo-2-(chloromethyl)-1-(1-methoxypropan-2-yl)benzimidazole?
5-bromo-2-(chloromethyl)-1-(1-methoxypropan-2-yl)benzimidazole has a molecular weight of 317.61 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(chloromethyl)-1-(1-methoxypropan-2-yl)benzimidazole is sourced from PubChem (CID 43660026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).