6-bromo-2-(1-chloroethyl)-1H-benzimidazole;hydrochloride

C9H9BrCl2N2 — CID 47003348

IUPAC6-bromo-2-(1-chloroethyl)-1H-benzimidazole;hydrochloride
SMILESCC(Cl)c1nc2ccc(Br)cc2[nH]1.Cl
InChIInChI=1S/C9H8BrClN2.ClH/c1-5(11)9-12-7-3-2-6(10)4-8(7)13-9;/h2-5H,1H3,(H,12,13);1H
InChIKeyPECALOUHICJINU-UHFFFAOYSA-N
MW296.00 g/mol
LogP4.05
Rot. Bonds1

About 6-bromo-2-(1-chloroethyl)-1H-benzimidazole;hydrochloride

6-bromo-2-(1-chloroethyl)-1H-benzimidazole;hydrochloride (PubChem CID 47003348) has the molecular formula C9H9BrCl2N2 and a molecular weight of 296.00 g/mol. Its IUPAC name is 6-bromo-2-(1-chloroethyl)-1H-benzimidazole;hydrochloride.

Molecular Properties

Compound Name6-bromo-2-(1-chloroethyl)-1H-benzimidazole;hydrochloride
PubChem CID47003348
Molecular FormulaC9H9BrCl2N2
Molecular Weight296.00 g/mol
Exact Mass293.93
IUPAC Name6-bromo-2-(1-chloroethyl)-1H-benzimidazole;hydrochloride
SMILESCC(Cl)c1nc2ccc(Br)cc2[nH]1.Cl
InChIInChI=1S/C9H8BrClN2.ClH/c1-5(11)9-12-7-3-2-6(10)4-8(7)13-9;/h2-5H,1H3,(H,12,13);1H
InChIKeyPECALOUHICJINU-UHFFFAOYSA-N
XLogP4.05
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.00
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 6-bromo-2-(1-chloroethyl)-1H-benzimidazole;hydrochloride?
The IUPAC name of 6-bromo-2-(1-chloroethyl)-1H-benzimidazole;hydrochloride (CID 47003348) is 6-bromo-2-(1-chloroethyl)-1H-benzimidazole;hydrochloride.
What is the SMILES notation for 6-bromo-2-(1-chloroethyl)-1H-benzimidazole;hydrochloride?
The canonical SMILES for 6-bromo-2-(1-chloroethyl)-1H-benzimidazole;hydrochloride is CC(Cl)c1nc2ccc(Br)cc2[nH]1.Cl.
What is the InChIKey of 6-bromo-2-(1-chloroethyl)-1H-benzimidazole;hydrochloride?
The InChIKey is PECALOUHICJINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClN2.ClH/c1-5(11)9-12-7-3-2-6(10)4-8(7)13-9;/h2-5H,1H3,(H,12,13);1H.
What are the key properties of 6-bromo-2-(1-chloroethyl)-1H-benzimidazole;hydrochloride?
6-bromo-2-(1-chloroethyl)-1H-benzimidazole;hydrochloride has a molecular weight of 296.00 g/mol, XLogP of 4.05, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(1-chloroethyl)-1H-benzimidazole;hydrochloride is sourced from PubChem (CID 47003348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).