2-(3,3-dimethylbutyl)-5-iodopyridazin-3-one

C10H15IN2O — CID 114553420

IUPAC2-(3,3-dimethylbutyl)-5-iodopyridazin-3-one
SMILESCC(C)(C)CCn1ncc(I)cc1=O
InChIInChI=1S/C10H15IN2O/c1-10(2,3)4-5-13-9(14)6-8(11)7-12-13/h6-7H,4-5H2,1-3H3
InChIKeyVJHCGTARNRVATQ-UHFFFAOYSA-N
MW306.15 g/mol
LogP2.28
Rot. Bonds2

About 2-(3,3-dimethylbutyl)-5-iodopyridazin-3-one

2-(3,3-dimethylbutyl)-5-iodopyridazin-3-one (PubChem CID 114553420) has the molecular formula C10H15IN2O and a molecular weight of 306.15 g/mol. Its IUPAC name is 2-(3,3-dimethylbutyl)-5-iodopyridazin-3-one.

Molecular Properties

Compound Name2-(3,3-dimethylbutyl)-5-iodopyridazin-3-one
PubChem CID114553420
Molecular FormulaC10H15IN2O
Molecular Weight306.15 g/mol
Exact Mass306.02
IUPAC Name2-(3,3-dimethylbutyl)-5-iodopyridazin-3-one
SMILESCC(C)(C)CCn1ncc(I)cc1=O
InChIInChI=1S/C10H15IN2O/c1-10(2,3)4-5-13-9(14)6-8(11)7-12-13/h6-7H,4-5H2,1-3H3
InChIKeyVJHCGTARNRVATQ-UHFFFAOYSA-N
XLogP2.28
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Iodo-2-(4,4,4-trifluorobutyl)pyridazin-3-one
CID 114553552
2-(2,2-Dimethylpropyl)pyridazin-3-one
CID 89850538
5-Iodo-2-(3-methoxy-3-methylbutyl)pyridazin-3-one
CID 103036351
2-(4-Amino-3,3-dimethylbutyl)-5-methylpyridazin-3-one
CID 106548356
2,2-Dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)butanenitrile
CID 106548685
6-(4-Iodo-6-oxopyridazin-1-yl)-2,2-dimethylhexanenitrile
CID 106713673
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-(2-Cyclopropylethyl)-5-iodopyridazin-3-one
CID 114553362

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutyl)-5-iodopyridazin-3-one?
The IUPAC name of 2-(3,3-dimethylbutyl)-5-iodopyridazin-3-one (CID 114553420) is 2-(3,3-dimethylbutyl)-5-iodopyridazin-3-one.
What is the SMILES notation for 2-(3,3-dimethylbutyl)-5-iodopyridazin-3-one?
The canonical SMILES for 2-(3,3-dimethylbutyl)-5-iodopyridazin-3-one is CC(C)(C)CCn1ncc(I)cc1=O.
What is the InChIKey of 2-(3,3-dimethylbutyl)-5-iodopyridazin-3-one?
The InChIKey is VJHCGTARNRVATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15IN2O/c1-10(2,3)4-5-13-9(14)6-8(11)7-12-13/h6-7H,4-5H2,1-3H3.
What are the key properties of 2-(3,3-dimethylbutyl)-5-iodopyridazin-3-one?
2-(3,3-dimethylbutyl)-5-iodopyridazin-3-one has a molecular weight of 306.15 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutyl)-5-iodopyridazin-3-one is sourced from PubChem (CID 114553420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).