N-bromo-2-(methyldiazenyl)-3-oxobutanamide

C5H8BrN3O2 — CID 163603326

IUPACN-bromo-2-(methyldiazenyl)-3-oxobutanamide
SMILESC/N=N/C(C(C)=O)C(=O)NBr
InChIInChI=1S/C5H8BrN3O2/c1-3(10)4(9-7-2)5(11)8-6/h4H,1-2H3,(H,8,11)/b9-7+
InChIKeyGZPJVKDBMIVOEE-VQHVLOKHSA-N
MW222.04 g/mol
LogP0.45
Rot. Bonds3

About N-bromo-2-(methyldiazenyl)-3-oxobutanamide

N-bromo-2-(methyldiazenyl)-3-oxobutanamide (PubChem CID 163603326) has the molecular formula C5H8BrN3O2 and a molecular weight of 222.04 g/mol. Its IUPAC name is N-bromo-2-(methyldiazenyl)-3-oxobutanamide.

Molecular Properties

Compound NameN-bromo-2-(methyldiazenyl)-3-oxobutanamide
PubChem CID163603326
Molecular FormulaC5H8BrN3O2
Molecular Weight222.04 g/mol
Exact Mass220.98
IUPAC NameN-bromo-2-(methyldiazenyl)-3-oxobutanamide
SMILESC/N=N/C(C(C)=O)C(=O)NBr
InChIInChI=1S/C5H8BrN3O2/c1-3(10)4(9-7-2)5(11)8-6/h4H,1-2H3,(H,8,11)/b9-7+
InChIKeyGZPJVKDBMIVOEE-VQHVLOKHSA-N
XLogP0.45
TPSA70.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.04
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-bromo-2-(methyldiazenyl)-3-oxobutanamide?
The IUPAC name of N-bromo-2-(methyldiazenyl)-3-oxobutanamide (CID 163603326) is N-bromo-2-(methyldiazenyl)-3-oxobutanamide.
What is the SMILES notation for N-bromo-2-(methyldiazenyl)-3-oxobutanamide?
The canonical SMILES for N-bromo-2-(methyldiazenyl)-3-oxobutanamide is C/N=N/C(C(C)=O)C(=O)NBr.
What is the InChIKey of N-bromo-2-(methyldiazenyl)-3-oxobutanamide?
The InChIKey is GZPJVKDBMIVOEE-VQHVLOKHSA-N. The full InChI is InChI=1S/C5H8BrN3O2/c1-3(10)4(9-7-2)5(11)8-6/h4H,1-2H3,(H,8,11)/b9-7+.
What are the key properties of N-bromo-2-(methyldiazenyl)-3-oxobutanamide?
N-bromo-2-(methyldiazenyl)-3-oxobutanamide has a molecular weight of 222.04 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-bromo-2-(methyldiazenyl)-3-oxobutanamide is sourced from PubChem (CID 163603326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).