2-(hydroxymethyl)-5-(3-hydroxyprop-1-ynyl)pyridazin-3-one

C8H8N2O3 — CID 71418069

IUPAC2-(hydroxymethyl)-5-(3-hydroxyprop-1-ynyl)pyridazin-3-one
SMILESO=c1cc(C#CCO)cnn1CO
InChIInChI=1S/C8H8N2O3/c11-3-1-2-7-4-8(13)10(6-12)9-5-7/h4-5,11-12H,3,6H2
InChIKeyMZJOETKHMBEMTK-UHFFFAOYSA-N
MW180.16 g/mol
LogP-1.46
Rot. Bonds1

About 2-(hydroxymethyl)-5-(3-hydroxyprop-1-ynyl)pyridazin-3-one

2-(hydroxymethyl)-5-(3-hydroxyprop-1-ynyl)pyridazin-3-one (PubChem CID 71418069) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-(3-hydroxyprop-1-ynyl)pyridazin-3-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-(3-hydroxyprop-1-ynyl)pyridazin-3-one
PubChem CID71418069
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Name2-(hydroxymethyl)-5-(3-hydroxyprop-1-ynyl)pyridazin-3-one
SMILESO=c1cc(C#CCO)cnn1CO
InChIInChI=1S/C8H8N2O3/c11-3-1-2-7-4-8(13)10(6-12)9-5-7/h4-5,11-12H,3,6H2
InChIKeyMZJOETKHMBEMTK-UHFFFAOYSA-N
XLogP-1.46
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 5-1.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(hydroxymethyl)-5-(3-hydroxyprop-1-ynyl)pyridazin-3-one?
The IUPAC name of 2-(hydroxymethyl)-5-(3-hydroxyprop-1-ynyl)pyridazin-3-one (CID 71418069) is 2-(hydroxymethyl)-5-(3-hydroxyprop-1-ynyl)pyridazin-3-one.
What is the SMILES notation for 2-(hydroxymethyl)-5-(3-hydroxyprop-1-ynyl)pyridazin-3-one?
The canonical SMILES for 2-(hydroxymethyl)-5-(3-hydroxyprop-1-ynyl)pyridazin-3-one is O=c1cc(C#CCO)cnn1CO.
What is the InChIKey of 2-(hydroxymethyl)-5-(3-hydroxyprop-1-ynyl)pyridazin-3-one?
The InChIKey is MZJOETKHMBEMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3/c11-3-1-2-7-4-8(13)10(6-12)9-5-7/h4-5,11-12H,3,6H2.
What are the key properties of 2-(hydroxymethyl)-5-(3-hydroxyprop-1-ynyl)pyridazin-3-one?
2-(hydroxymethyl)-5-(3-hydroxyprop-1-ynyl)pyridazin-3-one has a molecular weight of 180.16 g/mol, XLogP of -1.46, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-(3-hydroxyprop-1-ynyl)pyridazin-3-one is sourced from PubChem (CID 71418069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).