2-cyclobutyl-4,5-diiodopyridazin-3-one

C8H8I2N2O — CID 99983573

IUPAC2-cyclobutyl-4,5-diiodopyridazin-3-one
SMILESO=c1c(I)c(I)cnn1C1CCC1
InChIInChI=1S/C8H8I2N2O/c9-6-4-11-12(5-2-1-3-5)8(13)7(6)10/h4-5H,1-3H2
InChIKeyBDSMZWGQUNLHBO-UHFFFAOYSA-N
MW401.97 g/mol
LogP2.18
Rot. Bonds1

About 2-cyclobutyl-4,5-diiodopyridazin-3-one

2-cyclobutyl-4,5-diiodopyridazin-3-one (PubChem CID 99983573) has the molecular formula C8H8I2N2O and a molecular weight of 401.97 g/mol. Its IUPAC name is 2-cyclobutyl-4,5-diiodopyridazin-3-one.

Molecular Properties

Compound Name2-cyclobutyl-4,5-diiodopyridazin-3-one
PubChem CID99983573
Molecular FormulaC8H8I2N2O
Molecular Weight401.97 g/mol
Exact Mass401.87
IUPAC Name2-cyclobutyl-4,5-diiodopyridazin-3-one
SMILESO=c1c(I)c(I)cnn1C1CCC1
InChIInChI=1S/C8H8I2N2O/c9-6-4-11-12(5-2-1-3-5)8(13)7(6)10/h4-5H,1-3H2
InChIKeyBDSMZWGQUNLHBO-UHFFFAOYSA-N
XLogP2.18
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.97
LogP ≤ 52.18
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-cyclobutyl-4,5-diiodopyridazin-3-one?
The IUPAC name of 2-cyclobutyl-4,5-diiodopyridazin-3-one (CID 99983573) is 2-cyclobutyl-4,5-diiodopyridazin-3-one.
What is the SMILES notation for 2-cyclobutyl-4,5-diiodopyridazin-3-one?
The canonical SMILES for 2-cyclobutyl-4,5-diiodopyridazin-3-one is O=c1c(I)c(I)cnn1C1CCC1.
What is the InChIKey of 2-cyclobutyl-4,5-diiodopyridazin-3-one?
The InChIKey is BDSMZWGQUNLHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8I2N2O/c9-6-4-11-12(5-2-1-3-5)8(13)7(6)10/h4-5H,1-3H2.
What are the key properties of 2-cyclobutyl-4,5-diiodopyridazin-3-one?
2-cyclobutyl-4,5-diiodopyridazin-3-one has a molecular weight of 401.97 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-4,5-diiodopyridazin-3-one is sourced from PubChem (CID 99983573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).