5-iodo-2-pent-4-ynylpyridazin-3-one

C9H9IN2O — CID 114553427

IUPAC5-iodo-2-pent-4-ynylpyridazin-3-one
SMILESC#CCCCn1ncc(I)cc1=O
InChIInChI=1S/C9H9IN2O/c1-2-3-4-5-12-9(13)6-8(10)7-11-12/h1,6-7H,3-5H2
InChIKeyIHRUBROPDIAXHQ-UHFFFAOYSA-N
MW288.09 g/mol
LogP1.26
Rot. Bonds3

About 5-iodo-2-pent-4-ynylpyridazin-3-one

5-iodo-2-pent-4-ynylpyridazin-3-one (PubChem CID 114553427) has the molecular formula C9H9IN2O and a molecular weight of 288.09 g/mol. Its IUPAC name is 5-iodo-2-pent-4-ynylpyridazin-3-one.

Molecular Properties

Compound Name5-iodo-2-pent-4-ynylpyridazin-3-one
PubChem CID114553427
Molecular FormulaC9H9IN2O
Molecular Weight288.09 g/mol
Exact Mass287.98
IUPAC Name5-iodo-2-pent-4-ynylpyridazin-3-one
SMILESC#CCCCn1ncc(I)cc1=O
InChIInChI=1S/C9H9IN2O/c1-2-3-4-5-12-9(13)6-8(10)7-11-12/h1,6-7H,3-5H2
InChIKeyIHRUBROPDIAXHQ-UHFFFAOYSA-N
XLogP1.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.09
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-iodo-2-pent-4-ynylpyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Iodo-2-(4,4,4-trifluorobutyl)pyridazin-3-one
CID 114553552
2-(3-Fluoropropyl)-5-iodopyridazin-3-one
CID 114553726
2-But-3-ynylpyridazin-3-one
CID 63655432
2-Pent-4-ynylpyridazin-3-one
CID 104092734
2-But-3-ynyl-5-methylpyridazin-3-one
CID 106548859
5-Methyl-2-pent-4-ynylpyridazin-3-one
CID 106548860
5-Iodo-2-pentan-2-ylpyridazin-3-one
CID 107885709
5-Iodo-2-(3-methylbutyl)pyridazin-3-one
CID 114553309
2-Butan-2-yl-5-iodopyridazin-3-one
CID 114553310
2-Butyl-5-iodopyridazin-3-one
CID 114553313
2-Hexyl-5-iodopyridazin-3-one
CID 114553314
2-But-3-ynyl-5-iodopyridazin-3-one
CID 114553335

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-pent-4-ynylpyridazin-3-one?
The IUPAC name of 5-iodo-2-pent-4-ynylpyridazin-3-one (CID 114553427) is 5-iodo-2-pent-4-ynylpyridazin-3-one.
What is the SMILES notation for 5-iodo-2-pent-4-ynylpyridazin-3-one?
The canonical SMILES for 5-iodo-2-pent-4-ynylpyridazin-3-one is C#CCCCn1ncc(I)cc1=O.
What is the InChIKey of 5-iodo-2-pent-4-ynylpyridazin-3-one?
The InChIKey is IHRUBROPDIAXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN2O/c1-2-3-4-5-12-9(13)6-8(10)7-11-12/h1,6-7H,3-5H2.
What are the key properties of 5-iodo-2-pent-4-ynylpyridazin-3-one?
5-iodo-2-pent-4-ynylpyridazin-3-one has a molecular weight of 288.09 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-pent-4-ynylpyridazin-3-one is sourced from PubChem (CID 114553427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).