3-(3,5-diiodo-4-methoxyphenyl)-4,5-dihydro-1H-pyridazin-6-one

C11H10I2N2O2 — CID 54286986

IUPAC3-(3,5-diiodo-4-methoxyphenyl)-4,5-dihydro-1H-pyridazin-6-one
SMILESCOc1c(I)cc(C2=NNC(=O)CC2)cc1I
InChIInChI=1S/C11H10I2N2O2/c1-17-11-7(12)4-6(5-8(11)13)9-2-3-10(16)15-14-9/h4-5H,2-3H2,1H3,(H,15,16)
InChIKeyRUVAZVMVBZLWLM-UHFFFAOYSA-N
MW456.02 g/mol
LogP2.52
Rot. Bonds2

About 3-(3,5-diiodo-4-methoxyphenyl)-4,5-dihydro-1H-pyridazin-6-one

3-(3,5-diiodo-4-methoxyphenyl)-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 54286986) has the molecular formula C11H10I2N2O2 and a molecular weight of 456.02 g/mol. Its IUPAC name is 3-(3,5-diiodo-4-methoxyphenyl)-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(3,5-diiodo-4-methoxyphenyl)-4,5-dihydro-1H-pyridazin-6-one
PubChem CID54286986
Molecular FormulaC11H10I2N2O2
Molecular Weight456.02 g/mol
Exact Mass455.88
IUPAC Name3-(3,5-diiodo-4-methoxyphenyl)-4,5-dihydro-1H-pyridazin-6-one
SMILESCOc1c(I)cc(C2=NNC(=O)CC2)cc1I
InChIInChI=1S/C11H10I2N2O2/c1-17-11-7(12)4-6(5-8(11)13)9-2-3-10(16)15-14-9/h4-5H,2-3H2,1H3,(H,15,16)
InChIKeyRUVAZVMVBZLWLM-UHFFFAOYSA-N
XLogP2.52
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.02
LogP ≤ 52.52
H-Bond Donors ≤ 51
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 3-(3,5-diiodo-4-methoxyphenyl)-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-(3,5-diiodo-4-methoxyphenyl)-4,5-dihydro-1H-pyridazin-6-one (CID 54286986) is 3-(3,5-diiodo-4-methoxyphenyl)-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-(3,5-diiodo-4-methoxyphenyl)-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-(3,5-diiodo-4-methoxyphenyl)-4,5-dihydro-1H-pyridazin-6-one is COc1c(I)cc(C2=NNC(=O)CC2)cc1I.
What is the InChIKey of 3-(3,5-diiodo-4-methoxyphenyl)-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is RUVAZVMVBZLWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10I2N2O2/c1-17-11-7(12)4-6(5-8(11)13)9-2-3-10(16)15-14-9/h4-5H,2-3H2,1H3,(H,15,16).
What are the key properties of 3-(3,5-diiodo-4-methoxyphenyl)-4,5-dihydro-1H-pyridazin-6-one?
3-(3,5-diiodo-4-methoxyphenyl)-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 456.02 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-diiodo-4-methoxyphenyl)-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 54286986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).