2-diazenyl-3-oxobutanamide

C4H7N3O2 — CID 18000396

IUPAC2-diazenyl-3-oxobutanamide
SMILES[H]/N=N/C(C(C)=O)C(N)=O
InChIInChI=1S/C4H7N3O2/c1-2(8)3(7-6)4(5)9/h3,6H,1H3,(H2,5,9)/b7-6+
InChIKeyDQCXKGRFNOTHOL-VOTSOKGWSA-N
MW129.12 g/mol
LogP-0.54
Rot. Bonds3

About 2-diazenyl-3-oxobutanamide

2-diazenyl-3-oxobutanamide (PubChem CID 18000396) has the molecular formula C4H7N3O2 and a molecular weight of 129.12 g/mol. Its IUPAC name is 2-diazenyl-3-oxobutanamide.

Molecular Properties

Compound Name2-diazenyl-3-oxobutanamide
PubChem CID18000396
Molecular FormulaC4H7N3O2
Molecular Weight129.12 g/mol
Exact Mass129.05
IUPAC Name2-diazenyl-3-oxobutanamide
SMILES[H]/N=N/C(C(C)=O)C(N)=O
InChIInChI=1S/C4H7N3O2/c1-2(8)3(7-6)4(5)9/h3,6H,1H3,(H2,5,9)/b7-6+
InChIKeyDQCXKGRFNOTHOL-VOTSOKGWSA-N
XLogP-0.54
TPSA96.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.12
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-diazenyl-3-oxobutanamide?
The IUPAC name of 2-diazenyl-3-oxobutanamide (CID 18000396) is 2-diazenyl-3-oxobutanamide.
What is the SMILES notation for 2-diazenyl-3-oxobutanamide?
The canonical SMILES for 2-diazenyl-3-oxobutanamide is [H]/N=N/C(C(C)=O)C(N)=O.
What is the InChIKey of 2-diazenyl-3-oxobutanamide?
The InChIKey is DQCXKGRFNOTHOL-VOTSOKGWSA-N. The full InChI is InChI=1S/C4H7N3O2/c1-2(8)3(7-6)4(5)9/h3,6H,1H3,(H2,5,9)/b7-6+.
What are the key properties of 2-diazenyl-3-oxobutanamide?
2-diazenyl-3-oxobutanamide has a molecular weight of 129.12 g/mol, XLogP of -0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazenyl-3-oxobutanamide is sourced from PubChem (CID 18000396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).