2-bromo-N-(1-methylimidazol-4-yl)acetamide

C6H8BrN3O — CID 170992241

IUPAC2-bromo-N-(1-methylimidazol-4-yl)acetamide
SMILESCn1cnc(NC(=O)CBr)c1
InChIInChI=1S/C6H8BrN3O/c1-10-3-5(8-4-10)9-6(11)2-7/h3-4H,2H2,1H3,(H,9,11)
InChIKeyFFBWGEDGFLSCEI-UHFFFAOYSA-N
MW218.05 g/mol
LogP0.75
Rot. Bonds2

About 2-bromo-N-(1-methylimidazol-4-yl)acetamide

2-bromo-N-(1-methylimidazol-4-yl)acetamide (PubChem CID 170992241) has the molecular formula C6H8BrN3O and a molecular weight of 218.05 g/mol. Its IUPAC name is 2-bromo-N-(1-methylimidazol-4-yl)acetamide.

Molecular Properties

Compound Name2-bromo-N-(1-methylimidazol-4-yl)acetamide
PubChem CID170992241
Molecular FormulaC6H8BrN3O
Molecular Weight218.05 g/mol
Exact Mass216.99
IUPAC Name2-bromo-N-(1-methylimidazol-4-yl)acetamide
SMILESCn1cnc(NC(=O)CBr)c1
InChIInChI=1S/C6H8BrN3O/c1-10-3-5(8-4-10)9-6(11)2-7/h3-4H,2H2,1H3,(H,9,11)
InChIKeyFFBWGEDGFLSCEI-UHFFFAOYSA-N
XLogP0.75
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.05
LogP ≤ 50.75
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-bromo-N-(1-methylimidazol-4-yl)acetamide?
The IUPAC name of 2-bromo-N-(1-methylimidazol-4-yl)acetamide (CID 170992241) is 2-bromo-N-(1-methylimidazol-4-yl)acetamide.
What is the SMILES notation for 2-bromo-N-(1-methylimidazol-4-yl)acetamide?
The canonical SMILES for 2-bromo-N-(1-methylimidazol-4-yl)acetamide is Cn1cnc(NC(=O)CBr)c1.
What is the InChIKey of 2-bromo-N-(1-methylimidazol-4-yl)acetamide?
The InChIKey is FFBWGEDGFLSCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrN3O/c1-10-3-5(8-4-10)9-6(11)2-7/h3-4H,2H2,1H3,(H,9,11).
What are the key properties of 2-bromo-N-(1-methylimidazol-4-yl)acetamide?
2-bromo-N-(1-methylimidazol-4-yl)acetamide has a molecular weight of 218.05 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1-methylimidazol-4-yl)acetamide is sourced from PubChem (CID 170992241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).