3-tert-butyl-5-(hydroxyamino)-1H-pyridazin-6-one

C8H13N3O2 — CID 55254935

IUPAC3-tert-butyl-5-(hydroxyamino)-1H-pyridazin-6-one
SMILESCC(C)(C)c1cc(NO)c(=O)[nH]n1
InChIInChI=1S/C8H13N3O2/c1-8(2,3)6-4-5(11-13)7(12)10-9-6/h4,13H,1-3H3,(H,9,11)(H,10,12)
InChIKeyKGXIGJFJEODQLC-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.87
Rot. Bonds1

About 3-tert-butyl-5-(hydroxyamino)-1H-pyridazin-6-one

3-tert-butyl-5-(hydroxyamino)-1H-pyridazin-6-one (PubChem CID 55254935) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-tert-butyl-5-(hydroxyamino)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-tert-butyl-5-(hydroxyamino)-1H-pyridazin-6-one
PubChem CID55254935
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name3-tert-butyl-5-(hydroxyamino)-1H-pyridazin-6-one
SMILESCC(C)(C)c1cc(NO)c(=O)[nH]n1
InChIInChI=1S/C8H13N3O2/c1-8(2,3)6-4-5(11-13)7(12)10-9-6/h4,13H,1-3H3,(H,9,11)(H,10,12)
InChIKeyKGXIGJFJEODQLC-UHFFFAOYSA-N
XLogP0.87
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(hydroxyamino)-1H-pyridazin-6-one?
The IUPAC name of 3-tert-butyl-5-(hydroxyamino)-1H-pyridazin-6-one (CID 55254935) is 3-tert-butyl-5-(hydroxyamino)-1H-pyridazin-6-one.
What is the SMILES notation for 3-tert-butyl-5-(hydroxyamino)-1H-pyridazin-6-one?
The canonical SMILES for 3-tert-butyl-5-(hydroxyamino)-1H-pyridazin-6-one is CC(C)(C)c1cc(NO)c(=O)[nH]n1.
What is the InChIKey of 3-tert-butyl-5-(hydroxyamino)-1H-pyridazin-6-one?
The InChIKey is KGXIGJFJEODQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-8(2,3)6-4-5(11-13)7(12)10-9-6/h4,13H,1-3H3,(H,9,11)(H,10,12).
What are the key properties of 3-tert-butyl-5-(hydroxyamino)-1H-pyridazin-6-one?
3-tert-butyl-5-(hydroxyamino)-1H-pyridazin-6-one has a molecular weight of 183.21 g/mol, XLogP of 0.87, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(hydroxyamino)-1H-pyridazin-6-one is sourced from PubChem (CID 55254935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).