2-but-3-enyl-5-methylpyridazin-3-one

C9H12N2O — CID 130710582

IUPAC2-but-3-enyl-5-methylpyridazin-3-one
SMILESC=CCCn1ncc(C)cc1=O
InChIInChI=1S/C9H12N2O/c1-3-4-5-11-9(12)6-8(2)7-10-11/h3,6-7H,1,4-5H2,2H3
InChIKeyKJKOUGKZKRBQHY-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.13
Rot. Bonds3

About 2-but-3-enyl-5-methylpyridazin-3-one

2-but-3-enyl-5-methylpyridazin-3-one (PubChem CID 130710582) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 2-but-3-enyl-5-methylpyridazin-3-one.

Molecular Properties

Compound Name2-but-3-enyl-5-methylpyridazin-3-one
PubChem CID130710582
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name2-but-3-enyl-5-methylpyridazin-3-one
SMILESC=CCCn1ncc(C)cc1=O
InChIInChI=1S/C9H12N2O/c1-3-4-5-11-9(12)6-8(2)7-10-11/h3,6-7H,1,4-5H2,2H3
InChIKeyKJKOUGKZKRBQHY-UHFFFAOYSA-N
XLogP1.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-5-methylpyridazin-3-one?
The IUPAC name of 2-but-3-enyl-5-methylpyridazin-3-one (CID 130710582) is 2-but-3-enyl-5-methylpyridazin-3-one.
What is the SMILES notation for 2-but-3-enyl-5-methylpyridazin-3-one?
The canonical SMILES for 2-but-3-enyl-5-methylpyridazin-3-one is C=CCCn1ncc(C)cc1=O.
What is the InChIKey of 2-but-3-enyl-5-methylpyridazin-3-one?
The InChIKey is KJKOUGKZKRBQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-3-4-5-11-9(12)6-8(2)7-10-11/h3,6-7H,1,4-5H2,2H3.
What are the key properties of 2-but-3-enyl-5-methylpyridazin-3-one?
2-but-3-enyl-5-methylpyridazin-3-one has a molecular weight of 164.21 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-5-methylpyridazin-3-one is sourced from PubChem (CID 130710582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).