1,3-diacetyl-4-(bromomethyl)imidazol-2-one

C8H9BrN2O3 — CID 18922337

IUPAC1,3-diacetyl-4-(bromomethyl)imidazol-2-one
SMILESCC(=O)n1cc(CBr)n(C(C)=O)c1=O
InChIInChI=1S/C8H9BrN2O3/c1-5(12)10-4-7(3-9)11(6(2)13)8(10)14/h4H,3H2,1-2H3
InChIKeyBIUYFEZYHHFFFW-UHFFFAOYSA-N
MW261.07 g/mol
LogP0.86
Rot. Bonds1

About 1,3-diacetyl-4-(bromomethyl)imidazol-2-one

1,3-diacetyl-4-(bromomethyl)imidazol-2-one (PubChem CID 18922337) has the molecular formula C8H9BrN2O3 and a molecular weight of 261.07 g/mol. Its IUPAC name is 1,3-diacetyl-4-(bromomethyl)imidazol-2-one.

Molecular Properties

Compound Name1,3-diacetyl-4-(bromomethyl)imidazol-2-one
PubChem CID18922337
Molecular FormulaC8H9BrN2O3
Molecular Weight261.07 g/mol
Exact Mass259.98
IUPAC Name1,3-diacetyl-4-(bromomethyl)imidazol-2-one
SMILESCC(=O)n1cc(CBr)n(C(C)=O)c1=O
InChIInChI=1S/C8H9BrN2O3/c1-5(12)10-4-7(3-9)11(6(2)13)8(10)14/h4H,3H2,1-2H3
InChIKeyBIUYFEZYHHFFFW-UHFFFAOYSA-N
XLogP0.86
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1,3-diacetyl-4-(bromomethyl)imidazol-2-one?
The IUPAC name of 1,3-diacetyl-4-(bromomethyl)imidazol-2-one (CID 18922337) is 1,3-diacetyl-4-(bromomethyl)imidazol-2-one.
What is the SMILES notation for 1,3-diacetyl-4-(bromomethyl)imidazol-2-one?
The canonical SMILES for 1,3-diacetyl-4-(bromomethyl)imidazol-2-one is CC(=O)n1cc(CBr)n(C(C)=O)c1=O.
What is the InChIKey of 1,3-diacetyl-4-(bromomethyl)imidazol-2-one?
The InChIKey is BIUYFEZYHHFFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O3/c1-5(12)10-4-7(3-9)11(6(2)13)8(10)14/h4H,3H2,1-2H3.
What are the key properties of 1,3-diacetyl-4-(bromomethyl)imidazol-2-one?
1,3-diacetyl-4-(bromomethyl)imidazol-2-one has a molecular weight of 261.07 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diacetyl-4-(bromomethyl)imidazol-2-one is sourced from PubChem (CID 18922337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).