6-ethynyl-2-propan-2-ylpyridazin-3-one

C9H10N2O — CID 45096154

IUPAC6-ethynyl-2-propan-2-ylpyridazin-3-one
SMILESC#Cc1ccc(=O)n(C(C)C)n1
InChIInChI=1S/C9H10N2O/c1-4-8-5-6-9(12)11(10-8)7(2)3/h1,5-7H,2-3H3
InChIKeyDXNBBCSOJJUVJX-UHFFFAOYSA-N
MW162.19 g/mol
LogP0.81
Rot. Bonds1

About 6-ethynyl-2-propan-2-ylpyridazin-3-one

6-ethynyl-2-propan-2-ylpyridazin-3-one (PubChem CID 45096154) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is 6-ethynyl-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name6-ethynyl-2-propan-2-ylpyridazin-3-one
PubChem CID45096154
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name6-ethynyl-2-propan-2-ylpyridazin-3-one
SMILESC#Cc1ccc(=O)n(C(C)C)n1
InChIInChI=1S/C9H10N2O/c1-4-8-5-6-9(12)11(10-8)7(2)3/h1,5-7H,2-3H3
InChIKeyDXNBBCSOJJUVJX-UHFFFAOYSA-N
XLogP0.81
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 6-ethynyl-2-propan-2-ylpyridazin-3-one (CID 45096154) is 6-ethynyl-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 6-ethynyl-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 6-ethynyl-2-propan-2-ylpyridazin-3-one is C#Cc1ccc(=O)n(C(C)C)n1.
What is the InChIKey of 6-ethynyl-2-propan-2-ylpyridazin-3-one?
The InChIKey is DXNBBCSOJJUVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O/c1-4-8-5-6-9(12)11(10-8)7(2)3/h1,5-7H,2-3H3.
What are the key properties of 6-ethynyl-2-propan-2-ylpyridazin-3-one?
6-ethynyl-2-propan-2-ylpyridazin-3-one has a molecular weight of 162.19 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 45096154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).