1,3-diacetyl-5-(bromomethyl)-N-methyl-2-oxoimidazole-4-carboxamide

C10H12BrN3O4 — CID 20510910

IUPAC1,3-diacetyl-5-(bromomethyl)-N-methyl-2-oxoimidazole-4-carboxamide
SMILESCNC(=O)c1c(CBr)n(C(C)=O)c(=O)n1C(C)=O
InChIInChI=1S/C10H12BrN3O4/c1-5(15)13-7(4-11)8(9(17)12-3)14(6(2)16)10(13)18/h4H2,1-3H3,(H,12,17)
InChIKeyOOEXXMOGYQNPQJ-UHFFFAOYSA-N
MW318.13 g/mol
LogP0.22
Rot. Bonds2

About 1,3-diacetyl-5-(bromomethyl)-N-methyl-2-oxoimidazole-4-carboxamide

1,3-diacetyl-5-(bromomethyl)-N-methyl-2-oxoimidazole-4-carboxamide (PubChem CID 20510910) has the molecular formula C10H12BrN3O4 and a molecular weight of 318.13 g/mol. Its IUPAC name is 1,3-diacetyl-5-(bromomethyl)-N-methyl-2-oxoimidazole-4-carboxamide.

Molecular Properties

Compound Name1,3-diacetyl-5-(bromomethyl)-N-methyl-2-oxoimidazole-4-carboxamide
PubChem CID20510910
Molecular FormulaC10H12BrN3O4
Molecular Weight318.13 g/mol
Exact Mass317.00
IUPAC Name1,3-diacetyl-5-(bromomethyl)-N-methyl-2-oxoimidazole-4-carboxamide
SMILESCNC(=O)c1c(CBr)n(C(C)=O)c(=O)n1C(C)=O
InChIInChI=1S/C10H12BrN3O4/c1-5(15)13-7(4-11)8(9(17)12-3)14(6(2)16)10(13)18/h4H2,1-3H3,(H,12,17)
InChIKeyOOEXXMOGYQNPQJ-UHFFFAOYSA-N
XLogP0.22
TPSA90.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-5-(bromomethyl)-N-methyl-2-oxoimidazole-4-carboxamide?
The IUPAC name of 1,3-diacetyl-5-(bromomethyl)-N-methyl-2-oxoimidazole-4-carboxamide (CID 20510910) is 1,3-diacetyl-5-(bromomethyl)-N-methyl-2-oxoimidazole-4-carboxamide.
What is the SMILES notation for 1,3-diacetyl-5-(bromomethyl)-N-methyl-2-oxoimidazole-4-carboxamide?
The canonical SMILES for 1,3-diacetyl-5-(bromomethyl)-N-methyl-2-oxoimidazole-4-carboxamide is CNC(=O)c1c(CBr)n(C(C)=O)c(=O)n1C(C)=O.
What is the InChIKey of 1,3-diacetyl-5-(bromomethyl)-N-methyl-2-oxoimidazole-4-carboxamide?
The InChIKey is OOEXXMOGYQNPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O4/c1-5(15)13-7(4-11)8(9(17)12-3)14(6(2)16)10(13)18/h4H2,1-3H3,(H,12,17).
What are the key properties of 1,3-diacetyl-5-(bromomethyl)-N-methyl-2-oxoimidazole-4-carboxamide?
1,3-diacetyl-5-(bromomethyl)-N-methyl-2-oxoimidazole-4-carboxamide has a molecular weight of 318.13 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diacetyl-5-(bromomethyl)-N-methyl-2-oxoimidazole-4-carboxamide is sourced from PubChem (CID 20510910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).