5-iodo-2-octylpyridazin-3-one

C12H19IN2O — CID 114553315

IUPAC5-iodo-2-octylpyridazin-3-one
SMILESCCCCCCCCn1ncc(I)cc1=O
InChIInChI=1S/C12H19IN2O/c1-2-3-4-5-6-7-8-15-12(16)9-11(13)10-14-15/h9-10H,2-8H2,1H3
InChIKeyNIICRWSHPCDUFR-UHFFFAOYSA-N
MW334.20 g/mol
LogP3.21
Rot. Bonds7

About 5-iodo-2-octylpyridazin-3-one

5-iodo-2-octylpyridazin-3-one (PubChem CID 114553315) has the molecular formula C12H19IN2O and a molecular weight of 334.20 g/mol. Its IUPAC name is 5-iodo-2-octylpyridazin-3-one.

Molecular Properties

Compound Name5-iodo-2-octylpyridazin-3-one
PubChem CID114553315
Molecular FormulaC12H19IN2O
Molecular Weight334.20 g/mol
Exact Mass334.05
IUPAC Name5-iodo-2-octylpyridazin-3-one
SMILESCCCCCCCCn1ncc(I)cc1=O
InChIInChI=1S/C12H19IN2O/c1-2-3-4-5-6-7-8-15-12(16)9-11(13)10-14-15/h9-10H,2-8H2,1H3
InChIKeyNIICRWSHPCDUFR-UHFFFAOYSA-N
XLogP3.21
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 53.21
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'}

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Related Compounds

2-(2-Cyclohexylethyl)-5-iodopyridazin-3-one
CID 117793727
2-Hept-6-enyl-5-iodopyridazin-3-one
CID 107009997
5-Iodo-2-pentan-2-ylpyridazin-3-one
CID 107885709
5-Iodo-2-[2-(1-methylpiperidin-2-yl)ethyl]pyridazin-3-one
CID 107913287
2-Decyl-5-iodopyridazin-3-one
CID 113600155
5-Iodo-2-(3-methylbutyl)pyridazin-3-one
CID 114553309
2-Butan-2-yl-5-iodopyridazin-3-one
CID 114553310
2-(2-Ethylcyclohexyl)-5-iodopyridazin-3-one
CID 114553311
2-Butyl-5-iodopyridazin-3-one
CID 114553313
2-Hexyl-5-iodopyridazin-3-one
CID 114553314
2-(2-Ethylhexyl)-5-iodopyridazin-3-one
CID 114553316
2-Cyclohexyl-5-iodopyridazin-3-one
CID 114553319

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-octylpyridazin-3-one?
The IUPAC name of 5-iodo-2-octylpyridazin-3-one (CID 114553315) is 5-iodo-2-octylpyridazin-3-one.
What is the SMILES notation for 5-iodo-2-octylpyridazin-3-one?
The canonical SMILES for 5-iodo-2-octylpyridazin-3-one is CCCCCCCCn1ncc(I)cc1=O.
What is the InChIKey of 5-iodo-2-octylpyridazin-3-one?
The InChIKey is NIICRWSHPCDUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IN2O/c1-2-3-4-5-6-7-8-15-12(16)9-11(13)10-14-15/h9-10H,2-8H2,1H3.
What are the key properties of 5-iodo-2-octylpyridazin-3-one?
5-iodo-2-octylpyridazin-3-one has a molecular weight of 334.20 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-octylpyridazin-3-one is sourced from PubChem (CID 114553315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).