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

C9H8BrClN2 — CID 47003349

IUPAC6-bromo-2-(1-chloroethyl)-1H-benzimidazole
SMILESCC(Cl)c1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C9H8BrClN2/c1-5(11)9-12-7-3-2-6(10)4-8(7)13-9/h2-5H,1H3,(H,12,13)
InChIKeyAWWOWLNIAXVUIY-UHFFFAOYSA-N
MW259.53 g/mol
LogP3.63
Rot. Bonds1

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

6-bromo-2-(1-chloroethyl)-1H-benzimidazole (PubChem CID 47003349) has the molecular formula C9H8BrClN2 and a molecular weight of 259.53 g/mol. Its IUPAC name is 6-bromo-2-(1-chloroethyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-bromo-2-(1-chloroethyl)-1H-benzimidazole
PubChem CID47003349
Molecular FormulaC9H8BrClN2
Molecular Weight259.53 g/mol
Exact Mass257.96
IUPAC Name6-bromo-2-(1-chloroethyl)-1H-benzimidazole
SMILESCC(Cl)c1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C9H8BrClN2/c1-5(11)9-12-7-3-2-6(10)4-8(7)13-9/h2-5H,1H3,(H,12,13)
InChIKeyAWWOWLNIAXVUIY-UHFFFAOYSA-N
XLogP3.63
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.53
LogP ≤ 53.63
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?
The IUPAC name of 6-bromo-2-(1-chloroethyl)-1H-benzimidazole (CID 47003349) is 6-bromo-2-(1-chloroethyl)-1H-benzimidazole.
What is the SMILES notation for 6-bromo-2-(1-chloroethyl)-1H-benzimidazole?
The canonical SMILES for 6-bromo-2-(1-chloroethyl)-1H-benzimidazole is CC(Cl)c1nc2ccc(Br)cc2[nH]1.
What is the InChIKey of 6-bromo-2-(1-chloroethyl)-1H-benzimidazole?
The InChIKey is AWWOWLNIAXVUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClN2/c1-5(11)9-12-7-3-2-6(10)4-8(7)13-9/h2-5H,1H3,(H,12,13).
What are the key properties of 6-bromo-2-(1-chloroethyl)-1H-benzimidazole?
6-bromo-2-(1-chloroethyl)-1H-benzimidazole has a molecular weight of 259.53 g/mol, XLogP of 3.63, 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 is sourced from PubChem (CID 47003349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).