2-but-3-ynyl-5-iodopyridazin-3-one

C8H7IN2O — CID 114553335

IUPAC2-but-3-ynyl-5-iodopyridazin-3-one
SMILESC#CCCn1ncc(I)cc1=O
InChIInChI=1S/C8H7IN2O/c1-2-3-4-11-8(12)5-7(9)6-10-11/h1,5-6H,3-4H2
InChIKeyVTYGRTGNNSJCSZ-UHFFFAOYSA-N
MW274.06 g/mol
LogP0.87
Rot. Bonds2

About 2-but-3-ynyl-5-iodopyridazin-3-one

2-but-3-ynyl-5-iodopyridazin-3-one (PubChem CID 114553335) has the molecular formula C8H7IN2O and a molecular weight of 274.06 g/mol. Its IUPAC name is 2-but-3-ynyl-5-iodopyridazin-3-one.

Molecular Properties

Compound Name2-but-3-ynyl-5-iodopyridazin-3-one
PubChem CID114553335
Molecular FormulaC8H7IN2O
Molecular Weight274.06 g/mol
Exact Mass273.96
IUPAC Name2-but-3-ynyl-5-iodopyridazin-3-one
SMILESC#CCCn1ncc(I)cc1=O
InChIInChI=1S/C8H7IN2O/c1-2-3-4-11-8(12)5-7(9)6-10-11/h1,5-6H,3-4H2
InChIKeyVTYGRTGNNSJCSZ-UHFFFAOYSA-N
XLogP0.87
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.06
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Fluoroethyl)-5-iodopyridazin-3-one
CID 114553694
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
2-Butan-2-yl-5-iodopyridazin-3-one
CID 114553310
2-Butyl-5-iodopyridazin-3-one
CID 114553313
2-Ethyl-5-iodopyridazin-3-one
CID 114553373
2-But-2-ynyl-5-iodopyridazin-3-one
CID 114553424
5-Iodo-2-pent-4-ynylpyridazin-3-one
CID 114553427
5-Iodo-2-(2-methylprop-2-enyl)pyridazin-3-one
CID 114553431

Frequently Asked Questions

What is the IUPAC name of 2-but-3-ynyl-5-iodopyridazin-3-one?
The IUPAC name of 2-but-3-ynyl-5-iodopyridazin-3-one (CID 114553335) is 2-but-3-ynyl-5-iodopyridazin-3-one.
What is the SMILES notation for 2-but-3-ynyl-5-iodopyridazin-3-one?
The canonical SMILES for 2-but-3-ynyl-5-iodopyridazin-3-one is C#CCCn1ncc(I)cc1=O.
What is the InChIKey of 2-but-3-ynyl-5-iodopyridazin-3-one?
The InChIKey is VTYGRTGNNSJCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IN2O/c1-2-3-4-11-8(12)5-7(9)6-10-11/h1,5-6H,3-4H2.
What are the key properties of 2-but-3-ynyl-5-iodopyridazin-3-one?
2-but-3-ynyl-5-iodopyridazin-3-one has a molecular weight of 274.06 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynyl-5-iodopyridazin-3-one is sourced from PubChem (CID 114553335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).