2-bromo-1-methylimidazole-4-carbonyl chloride

C5H4BrClN2O — CID 164650553

IUPAC2-bromo-1-methylimidazole-4-carbonyl chloride
SMILESCn1cc(C(=O)Cl)nc1Br
InChIInChI=1S/C5H4BrClN2O/c1-9-2-3(4(7)10)8-5(9)6/h2H,1H3
InChIKeyYGNJHKCTDFZVSD-UHFFFAOYSA-N
MW223.46 g/mol
LogP1.56
Rot. Bonds1

About 2-bromo-1-methylimidazole-4-carbonyl chloride

2-bromo-1-methylimidazole-4-carbonyl chloride (PubChem CID 164650553) has the molecular formula C5H4BrClN2O and a molecular weight of 223.46 g/mol. Its IUPAC name is 2-bromo-1-methylimidazole-4-carbonyl chloride.

Molecular Properties

Compound Name2-bromo-1-methylimidazole-4-carbonyl chloride
PubChem CID164650553
Molecular FormulaC5H4BrClN2O
Molecular Weight223.46 g/mol
Exact Mass221.92
IUPAC Name2-bromo-1-methylimidazole-4-carbonyl chloride
SMILESCn1cc(C(=O)Cl)nc1Br
InChIInChI=1S/C5H4BrClN2O/c1-9-2-3(4(7)10)8-5(9)6/h2H,1H3
InChIKeyYGNJHKCTDFZVSD-UHFFFAOYSA-N
XLogP1.56
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.46
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-methylimidazole-4-carbonyl chloride?
The IUPAC name of 2-bromo-1-methylimidazole-4-carbonyl chloride (CID 164650553) is 2-bromo-1-methylimidazole-4-carbonyl chloride.
What is the SMILES notation for 2-bromo-1-methylimidazole-4-carbonyl chloride?
The canonical SMILES for 2-bromo-1-methylimidazole-4-carbonyl chloride is Cn1cc(C(=O)Cl)nc1Br.
What is the InChIKey of 2-bromo-1-methylimidazole-4-carbonyl chloride?
The InChIKey is YGNJHKCTDFZVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrClN2O/c1-9-2-3(4(7)10)8-5(9)6/h2H,1H3.
What are the key properties of 2-bromo-1-methylimidazole-4-carbonyl chloride?
2-bromo-1-methylimidazole-4-carbonyl chloride has a molecular weight of 223.46 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-methylimidazole-4-carbonyl chloride is sourced from PubChem (CID 164650553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).