2-bromo-3-methyl-N-(1-methyl-4-oxoimidazolidin-2-ylidene)butanamide

C9H14BrN3O2 — CID 135929251

IUPAC2-bromo-3-methyl-N-(1-methyl-4-oxoimidazolidin-2-ylidene)butanamide
SMILESCC(C)C(Br)C(=O)/N=C1/NC(=O)CN1C
InChIInChI=1S/C9H14BrN3O2/c1-5(2)7(10)8(15)12-9-11-6(14)4-13(9)3/h5,7H,4H2,1-3H3,(H,11,12,14,15)
InChIKeyYTKJIUCQESFRHL-UHFFFAOYSA-N
MW276.13 g/mol
LogP0.35
Rot. Bonds2

About 2-bromo-3-methyl-N-(1-methyl-4-oxoimidazolidin-2-ylidene)butanamide

2-bromo-3-methyl-N-(1-methyl-4-oxoimidazolidin-2-ylidene)butanamide (PubChem CID 135929251) has the molecular formula C9H14BrN3O2 and a molecular weight of 276.13 g/mol. Its IUPAC name is 2-bromo-3-methyl-N-(1-methyl-4-oxoimidazolidin-2-ylidene)butanamide.

Molecular Properties

Compound Name2-bromo-3-methyl-N-(1-methyl-4-oxoimidazolidin-2-ylidene)butanamide
PubChem CID135929251
Molecular FormulaC9H14BrN3O2
Molecular Weight276.13 g/mol
Exact Mass275.03
IUPAC Name2-bromo-3-methyl-N-(1-methyl-4-oxoimidazolidin-2-ylidene)butanamide
SMILESCC(C)C(Br)C(=O)/N=C1/NC(=O)CN1C
InChIInChI=1S/C9H14BrN3O2/c1-5(2)7(10)8(15)12-9-11-6(14)4-13(9)3/h5,7H,4H2,1-3H3,(H,11,12,14,15)
InChIKeyYTKJIUCQESFRHL-UHFFFAOYSA-N
XLogP0.35
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-N-(1-methyl-4-oxoimidazolidin-2-ylidene)butanamide?
The IUPAC name of 2-bromo-3-methyl-N-(1-methyl-4-oxoimidazolidin-2-ylidene)butanamide (CID 135929251) is 2-bromo-3-methyl-N-(1-methyl-4-oxoimidazolidin-2-ylidene)butanamide.
What is the SMILES notation for 2-bromo-3-methyl-N-(1-methyl-4-oxoimidazolidin-2-ylidene)butanamide?
The canonical SMILES for 2-bromo-3-methyl-N-(1-methyl-4-oxoimidazolidin-2-ylidene)butanamide is CC(C)C(Br)C(=O)/N=C1/NC(=O)CN1C.
What is the InChIKey of 2-bromo-3-methyl-N-(1-methyl-4-oxoimidazolidin-2-ylidene)butanamide?
The InChIKey is YTKJIUCQESFRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O2/c1-5(2)7(10)8(15)12-9-11-6(14)4-13(9)3/h5,7H,4H2,1-3H3,(H,11,12,14,15).
What are the key properties of 2-bromo-3-methyl-N-(1-methyl-4-oxoimidazolidin-2-ylidene)butanamide?
2-bromo-3-methyl-N-(1-methyl-4-oxoimidazolidin-2-ylidene)butanamide has a molecular weight of 276.13 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-N-(1-methyl-4-oxoimidazolidin-2-ylidene)butanamide is sourced from PubChem (CID 135929251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).