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

C8H10BrN2O3+ — CID 18662988

IUPAC3,3-diacetyl-4-(bromomethyl)-1H-imidazol-3-ium-2-one
SMILESCC(=O)[N+]1(C(C)=O)C(=O)NC=C1CBr
InChIInChI=1S/C8H9BrN2O3/c1-5(12)11(6(2)13)7(3-9)4-10-8(11)14/h4H,3H2,1-2H3/p+1
InChIKeyJDLBVNOLODJKJE-UHFFFAOYSA-O
MW262.08 g/mol
LogP0.86
Rot. Bonds1

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

3,3-diacetyl-4-(bromomethyl)-1H-imidazol-3-ium-2-one (PubChem CID 18662988) has the molecular formula C8H10BrN2O3+ and a molecular weight of 262.08 g/mol. Its IUPAC name is 3,3-diacetyl-4-(bromomethyl)-1H-imidazol-3-ium-2-one.

Molecular Properties

Compound Name3,3-diacetyl-4-(bromomethyl)-1H-imidazol-3-ium-2-one
PubChem CID18662988
Molecular FormulaC8H10BrN2O3+
Molecular Weight262.08 g/mol
Exact Mass260.99
IUPAC Name3,3-diacetyl-4-(bromomethyl)-1H-imidazol-3-ium-2-one
SMILESCC(=O)[N+]1(C(C)=O)C(=O)NC=C1CBr
InChIInChI=1S/C8H9BrN2O3/c1-5(12)11(6(2)13)7(3-9)4-10-8(11)14/h4H,3H2,1-2H3/p+1
InChIKeyJDLBVNOLODJKJE-UHFFFAOYSA-O
XLogP0.86
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.08
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diacetyl-4-(bromomethyl)-1H-imidazol-3-ium-2-one?
The IUPAC name of 3,3-diacetyl-4-(bromomethyl)-1H-imidazol-3-ium-2-one (CID 18662988) is 3,3-diacetyl-4-(bromomethyl)-1H-imidazol-3-ium-2-one.
What is the SMILES notation for 3,3-diacetyl-4-(bromomethyl)-1H-imidazol-3-ium-2-one?
The canonical SMILES for 3,3-diacetyl-4-(bromomethyl)-1H-imidazol-3-ium-2-one is CC(=O)[N+]1(C(C)=O)C(=O)NC=C1CBr.
What is the InChIKey of 3,3-diacetyl-4-(bromomethyl)-1H-imidazol-3-ium-2-one?
The InChIKey is JDLBVNOLODJKJE-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H9BrN2O3/c1-5(12)11(6(2)13)7(3-9)4-10-8(11)14/h4H,3H2,1-2H3/p+1.
What are the key properties of 3,3-diacetyl-4-(bromomethyl)-1H-imidazol-3-ium-2-one?
3,3-diacetyl-4-(bromomethyl)-1H-imidazol-3-ium-2-one has a molecular weight of 262.08 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diacetyl-4-(bromomethyl)-1H-imidazol-3-ium-2-one is sourced from PubChem (CID 18662988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).