6-(2-bromoacetyl)-3-methyl-1H-benzimidazol-2-one

C10H9BrN2O2 — CID 139311717

IUPAC6-(2-bromoacetyl)-3-methyl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2cc(C(=O)CBr)ccc21
InChIInChI=1S/C10H9BrN2O2/c1-13-8-3-2-6(9(14)5-11)4-7(8)12-10(13)15/h2-4H,5H2,1H3,(H,12,15)
InChIKeyZUIPZVZBOCXAGB-UHFFFAOYSA-N
MW269.10 g/mol
LogP1.44
Rot. Bonds2

About 6-(2-bromoacetyl)-3-methyl-1H-benzimidazol-2-one

6-(2-bromoacetyl)-3-methyl-1H-benzimidazol-2-one (PubChem CID 139311717) has the molecular formula C10H9BrN2O2 and a molecular weight of 269.10 g/mol. Its IUPAC name is 6-(2-bromoacetyl)-3-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-(2-bromoacetyl)-3-methyl-1H-benzimidazol-2-one
PubChem CID139311717
Molecular FormulaC10H9BrN2O2
Molecular Weight269.10 g/mol
Exact Mass267.98
IUPAC Name6-(2-bromoacetyl)-3-methyl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2cc(C(=O)CBr)ccc21
InChIInChI=1S/C10H9BrN2O2/c1-13-8-3-2-6(9(14)5-11)4-7(8)12-10(13)15/h2-4H,5H2,1H3,(H,12,15)
InChIKeyZUIPZVZBOCXAGB-UHFFFAOYSA-N
XLogP1.44
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 51.44
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 6-(2-bromoacetyl)-3-methyl-1H-benzimidazol-2-one?
The IUPAC name of 6-(2-bromoacetyl)-3-methyl-1H-benzimidazol-2-one (CID 139311717) is 6-(2-bromoacetyl)-3-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 6-(2-bromoacetyl)-3-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 6-(2-bromoacetyl)-3-methyl-1H-benzimidazol-2-one is Cn1c(=O)[nH]c2cc(C(=O)CBr)ccc21.
What is the InChIKey of 6-(2-bromoacetyl)-3-methyl-1H-benzimidazol-2-one?
The InChIKey is ZUIPZVZBOCXAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2/c1-13-8-3-2-6(9(14)5-11)4-7(8)12-10(13)15/h2-4H,5H2,1H3,(H,12,15).
What are the key properties of 6-(2-bromoacetyl)-3-methyl-1H-benzimidazol-2-one?
6-(2-bromoacetyl)-3-methyl-1H-benzimidazol-2-one has a molecular weight of 269.10 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromoacetyl)-3-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 139311717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).