2-diazo-1-pyridazin-3-ylethanone

C6H4N4O — CID 91181083

IUPAC2-diazo-1-pyridazin-3-ylethanone
SMILES[N-]=[N+]=CC(=O)c1cccnn1
InChIInChI=1S/C6H4N4O/c7-8-4-6(11)5-2-1-3-9-10-5/h1-4H
InChIKeyDZYAEEMMVFHMLS-UHFFFAOYSA-N
MW148.12 g/mol
LogP-0.04
Rot. Bonds2

About 2-diazo-1-pyridazin-3-ylethanone

2-diazo-1-pyridazin-3-ylethanone (PubChem CID 91181083) has the molecular formula C6H4N4O and a molecular weight of 148.12 g/mol. Its IUPAC name is 2-diazo-1-pyridazin-3-ylethanone.

Molecular Properties

Compound Name2-diazo-1-pyridazin-3-ylethanone
PubChem CID91181083
Molecular FormulaC6H4N4O
Molecular Weight148.12 g/mol
Exact Mass148.04
IUPAC Name2-diazo-1-pyridazin-3-ylethanone
SMILES[N-]=[N+]=CC(=O)c1cccnn1
InChIInChI=1S/C6H4N4O/c7-8-4-6(11)5-2-1-3-9-10-5/h1-4H
InChIKeyDZYAEEMMVFHMLS-UHFFFAOYSA-N
XLogP-0.04
TPSA79.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.12
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-diazo-1-pyridazin-3-ylethanone?
The IUPAC name of 2-diazo-1-pyridazin-3-ylethanone (CID 91181083) is 2-diazo-1-pyridazin-3-ylethanone.
What is the SMILES notation for 2-diazo-1-pyridazin-3-ylethanone?
The canonical SMILES for 2-diazo-1-pyridazin-3-ylethanone is [N-]=[N+]=CC(=O)c1cccnn1.
What is the InChIKey of 2-diazo-1-pyridazin-3-ylethanone?
The InChIKey is DZYAEEMMVFHMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4O/c7-8-4-6(11)5-2-1-3-9-10-5/h1-4H.
What are the key properties of 2-diazo-1-pyridazin-3-ylethanone?
2-diazo-1-pyridazin-3-ylethanone has a molecular weight of 148.12 g/mol, XLogP of -0.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-1-pyridazin-3-ylethanone is sourced from PubChem (CID 91181083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).