2-butyl-5-iodopyridazin-3-one

C8H11IN2O — CID 114553313

IUPAC2-butyl-5-iodopyridazin-3-one
SMILESCCCCn1ncc(I)cc1=O
InChIInChI=1S/C8H11IN2O/c1-2-3-4-11-8(12)5-7(9)6-10-11/h5-6H,2-4H2,1H3
InChIKeyJRFUIKPIDCYDRH-UHFFFAOYSA-N
MW278.09 g/mol
LogP1.65
Rot. Bonds3

About 2-butyl-5-iodopyridazin-3-one

2-butyl-5-iodopyridazin-3-one (PubChem CID 114553313) has the molecular formula C8H11IN2O and a molecular weight of 278.09 g/mol. Its IUPAC name is 2-butyl-5-iodopyridazin-3-one.

Molecular Properties

Compound Name2-butyl-5-iodopyridazin-3-one
PubChem CID114553313
Molecular FormulaC8H11IN2O
Molecular Weight278.09 g/mol
Exact Mass277.99
IUPAC Name2-butyl-5-iodopyridazin-3-one
SMILESCCCCn1ncc(I)cc1=O
InChIInChI=1S/C8H11IN2O/c1-2-3-4-11-8(12)5-7(9)6-10-11/h5-6H,2-4H2,1H3
InChIKeyJRFUIKPIDCYDRH-UHFFFAOYSA-N
XLogP1.65
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.09
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-iodopyridazin-3-one?
The IUPAC name of 2-butyl-5-iodopyridazin-3-one (CID 114553313) is 2-butyl-5-iodopyridazin-3-one.
What is the SMILES notation for 2-butyl-5-iodopyridazin-3-one?
The canonical SMILES for 2-butyl-5-iodopyridazin-3-one is CCCCn1ncc(I)cc1=O.
What is the InChIKey of 2-butyl-5-iodopyridazin-3-one?
The InChIKey is JRFUIKPIDCYDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2O/c1-2-3-4-11-8(12)5-7(9)6-10-11/h5-6H,2-4H2,1H3.
What are the key properties of 2-butyl-5-iodopyridazin-3-one?
2-butyl-5-iodopyridazin-3-one has a molecular weight of 278.09 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-iodopyridazin-3-one is sourced from PubChem (CID 114553313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).