5-iodo-2-(2-methylprop-2-enyl)pyridazin-3-one

C8H9IN2O — CID 114553431

IUPAC5-iodo-2-(2-methylprop-2-enyl)pyridazin-3-one
SMILESC=C(C)Cn1ncc(I)cc1=O
InChIInChI=1S/C8H9IN2O/c1-6(2)5-11-8(12)3-7(9)4-10-11/h3-4H,1,5H2,2H3
InChIKeyBUJOBHWLBKWAQP-UHFFFAOYSA-N
MW276.08 g/mol
LogP1.42
Rot. Bonds2

About 5-iodo-2-(2-methylprop-2-enyl)pyridazin-3-one

5-iodo-2-(2-methylprop-2-enyl)pyridazin-3-one (PubChem CID 114553431) has the molecular formula C8H9IN2O and a molecular weight of 276.08 g/mol. Its IUPAC name is 5-iodo-2-(2-methylprop-2-enyl)pyridazin-3-one.

Molecular Properties

Compound Name5-iodo-2-(2-methylprop-2-enyl)pyridazin-3-one
PubChem CID114553431
Molecular FormulaC8H9IN2O
Molecular Weight276.08 g/mol
Exact Mass275.98
IUPAC Name5-iodo-2-(2-methylprop-2-enyl)pyridazin-3-one
SMILESC=C(C)Cn1ncc(I)cc1=O
InChIInChI=1S/C8H9IN2O/c1-6(2)5-11-8(12)3-7(9)4-10-11/h3-4H,1,5H2,2H3
InChIKeyBUJOBHWLBKWAQP-UHFFFAOYSA-N
XLogP1.42
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.08
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Iodo-2-methyl-2,3-dihydropyridazin-3-one
CID 11230092
2,5-Dimethyl-2,3-dihydropyridazin-3-one
CID 12200173
5-Iodo-2-(4,4,4-trifluorobutyl)pyridazin-3-one
CID 114553552
2-(2-Fluoroethyl)-5-iodopyridazin-3-one
CID 114553694
2-(3-Fluoropropyl)-5-iodopyridazin-3-one
CID 114553726
2-(3-Fluoropropyl)-5-methylpyridazin-3-one
CID 126996145
2-(3-Fluorobutyl)-5-methylpyridazin-3-one
CID 131183205
2-(2-Methylpropyl)pyridazin-3-one
CID 23018253
2-[2-(Dimethylamino)ethyl]-4-methylpyridazin-3-one
CID 57584072
5-Methyl-2-(2-oxopropyl)pyridazin-3-one
CID 57907520
2-Ethyl-4,5-dimethylpyridazin-3-one
CID 68294011
2-(2-Methylprop-2-enyl)pyridazin-3-one
CID 89140353

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(2-methylprop-2-enyl)pyridazin-3-one?
The IUPAC name of 5-iodo-2-(2-methylprop-2-enyl)pyridazin-3-one (CID 114553431) is 5-iodo-2-(2-methylprop-2-enyl)pyridazin-3-one.
What is the SMILES notation for 5-iodo-2-(2-methylprop-2-enyl)pyridazin-3-one?
The canonical SMILES for 5-iodo-2-(2-methylprop-2-enyl)pyridazin-3-one is C=C(C)Cn1ncc(I)cc1=O.
What is the InChIKey of 5-iodo-2-(2-methylprop-2-enyl)pyridazin-3-one?
The InChIKey is BUJOBHWLBKWAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IN2O/c1-6(2)5-11-8(12)3-7(9)4-10-11/h3-4H,1,5H2,2H3.
What are the key properties of 5-iodo-2-(2-methylprop-2-enyl)pyridazin-3-one?
5-iodo-2-(2-methylprop-2-enyl)pyridazin-3-one has a molecular weight of 276.08 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(2-methylprop-2-enyl)pyridazin-3-one is sourced from PubChem (CID 114553431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).