1,3-diacetyl-5-(2-bromoethyl)-N-ethyl-2-oxoimidazole-4-carboxamide

C12H16BrN3O4 — CID 70555462

IUPAC1,3-diacetyl-5-(2-bromoethyl)-N-ethyl-2-oxoimidazole-4-carboxamide
SMILESCCNC(=O)c1c(CCBr)n(C(C)=O)c(=O)n1C(C)=O
InChIInChI=1S/C12H16BrN3O4/c1-4-14-11(19)10-9(5-6-13)15(7(2)17)12(20)16(10)8(3)18/h4-6H2,1-3H3,(H,14,19)
InChIKeyXRBWEDRTIUTDDD-UHFFFAOYSA-N
MW346.18 g/mol
LogP0.66
Rot. Bonds4

About 1,3-diacetyl-5-(2-bromoethyl)-N-ethyl-2-oxoimidazole-4-carboxamide

1,3-diacetyl-5-(2-bromoethyl)-N-ethyl-2-oxoimidazole-4-carboxamide (PubChem CID 70555462) has the molecular formula C12H16BrN3O4 and a molecular weight of 346.18 g/mol. Its IUPAC name is 1,3-diacetyl-5-(2-bromoethyl)-N-ethyl-2-oxoimidazole-4-carboxamide.

Molecular Properties

Compound Name1,3-diacetyl-5-(2-bromoethyl)-N-ethyl-2-oxoimidazole-4-carboxamide
PubChem CID70555462
Molecular FormulaC12H16BrN3O4
Molecular Weight346.18 g/mol
Exact Mass345.03
IUPAC Name1,3-diacetyl-5-(2-bromoethyl)-N-ethyl-2-oxoimidazole-4-carboxamide
SMILESCCNC(=O)c1c(CCBr)n(C(C)=O)c(=O)n1C(C)=O
InChIInChI=1S/C12H16BrN3O4/c1-4-14-11(19)10-9(5-6-13)15(7(2)17)12(20)16(10)8(3)18/h4-6H2,1-3H3,(H,14,19)
InChIKeyXRBWEDRTIUTDDD-UHFFFAOYSA-N
XLogP0.66
TPSA90.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 50.66
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-(2-bromoethyl)-N-ethyl-2-oxoimidazole-4-carboxamide?
The IUPAC name of 1,3-diacetyl-5-(2-bromoethyl)-N-ethyl-2-oxoimidazole-4-carboxamide (CID 70555462) is 1,3-diacetyl-5-(2-bromoethyl)-N-ethyl-2-oxoimidazole-4-carboxamide.
What is the SMILES notation for 1,3-diacetyl-5-(2-bromoethyl)-N-ethyl-2-oxoimidazole-4-carboxamide?
The canonical SMILES for 1,3-diacetyl-5-(2-bromoethyl)-N-ethyl-2-oxoimidazole-4-carboxamide is CCNC(=O)c1c(CCBr)n(C(C)=O)c(=O)n1C(C)=O.
What is the InChIKey of 1,3-diacetyl-5-(2-bromoethyl)-N-ethyl-2-oxoimidazole-4-carboxamide?
The InChIKey is XRBWEDRTIUTDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O4/c1-4-14-11(19)10-9(5-6-13)15(7(2)17)12(20)16(10)8(3)18/h4-6H2,1-3H3,(H,14,19).
What are the key properties of 1,3-diacetyl-5-(2-bromoethyl)-N-ethyl-2-oxoimidazole-4-carboxamide?
1,3-diacetyl-5-(2-bromoethyl)-N-ethyl-2-oxoimidazole-4-carboxamide has a molecular weight of 346.18 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diacetyl-5-(2-bromoethyl)-N-ethyl-2-oxoimidazole-4-carboxamide is sourced from PubChem (CID 70555462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).