2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylacetamide

C12H13BrClN3O — CID 43667469

IUPAC2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1c(C(C)Cl)nc2cc(Br)ccc21
InChIInChI=1S/C12H13BrClN3O/c1-7(14)12-16-9-5-8(13)3-4-10(9)17(12)6-11(18)15-2/h3-5,7H,6H2,1-2H3,(H,15,18)
InChIKeyXNWNUDOJGPGLIN-UHFFFAOYSA-N
MW330.61 g/mol
LogP2.84
Rot. Bonds3

About 2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylacetamide

2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylacetamide (PubChem CID 43667469) has the molecular formula C12H13BrClN3O and a molecular weight of 330.61 g/mol. Its IUPAC name is 2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylacetamide
PubChem CID43667469
Molecular FormulaC12H13BrClN3O
Molecular Weight330.61 g/mol
Exact Mass328.99
IUPAC Name2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1c(C(C)Cl)nc2cc(Br)ccc21
InChIInChI=1S/C12H13BrClN3O/c1-7(14)12-16-9-5-8(13)3-4-10(9)17(12)6-11(18)15-2/h3-5,7H,6H2,1-2H3,(H,15,18)
InChIKeyXNWNUDOJGPGLIN-UHFFFAOYSA-N
XLogP2.84
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.61
LogP ≤ 52.84
H-Bond Donors ≤ 51
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 2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylacetamide?
The IUPAC name of 2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylacetamide (CID 43667469) is 2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylacetamide is CNC(=O)Cn1c(C(C)Cl)nc2cc(Br)ccc21.
What is the InChIKey of 2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylacetamide?
The InChIKey is XNWNUDOJGPGLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3O/c1-7(14)12-16-9-5-8(13)3-4-10(9)17(12)6-11(18)15-2/h3-5,7H,6H2,1-2H3,(H,15,18).
What are the key properties of 2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylacetamide?
2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylacetamide has a molecular weight of 330.61 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylacetamide is sourced from PubChem (CID 43667469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).