5-iodo-2-(oxan-4-ylmethyl)pyridazin-3-one

C10H13IN2O2 — CID 114553716

IUPAC5-iodo-2-(oxan-4-ylmethyl)pyridazin-3-one
SMILESO=c1cc(I)cnn1CC1CCOCC1
InChIInChI=1S/C10H13IN2O2/c11-9-5-10(14)13(12-6-9)7-8-1-3-15-4-2-8/h5-6,8H,1-4,7H2
InChIKeyDESQVCQPDOWBTH-UHFFFAOYSA-N
MW320.13 g/mol
LogP1.27
Rot. Bonds2

About 5-iodo-2-(oxan-4-ylmethyl)pyridazin-3-one

5-iodo-2-(oxan-4-ylmethyl)pyridazin-3-one (PubChem CID 114553716) has the molecular formula C10H13IN2O2 and a molecular weight of 320.13 g/mol. Its IUPAC name is 5-iodo-2-(oxan-4-ylmethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-iodo-2-(oxan-4-ylmethyl)pyridazin-3-one
PubChem CID114553716
Molecular FormulaC10H13IN2O2
Molecular Weight320.13 g/mol
Exact Mass320.00
IUPAC Name5-iodo-2-(oxan-4-ylmethyl)pyridazin-3-one
SMILESO=c1cc(I)cnn1CC1CCOCC1
InChIInChI=1S/C10H13IN2O2/c11-9-5-10(14)13(12-6-9)7-8-1-3-15-4-2-8/h5-6,8H,1-4,7H2
InChIKeyDESQVCQPDOWBTH-UHFFFAOYSA-N
XLogP1.27
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Iodo-2-(tetrahydro-2H-pyran-2-yl)pyridazin-3(2H)-one
CID 57919249
5-Amino-2-(oxan-4-ylmethyl)pyridazin-3-one
CID 103218363
5-Iodo-2-(oxan-3-yl)pyridazin-3-one
CID 107137202
5-Iodo-2-(4-methoxybutyl)pyridazin-3-one
CID 114553672
5-Iodo-2-(oxan-4-yl)pyridazin-3-one
CID 114553698
5-Iodo-2-(oxolan-3-ylmethyl)pyridazin-3-one
CID 114553707
5-iodo-2-[(2S)-oxan-2-yl]pyridazin-3-one
CID 124563131
5-iodo-2-[(2R)-oxan-2-yl]pyridazin-3-one
CID 124563132
2-[(Oxan-4-yl)methyl]-2,3-dihydropyridazin-3-one
CID 126857268

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(oxan-4-ylmethyl)pyridazin-3-one?
The IUPAC name of 5-iodo-2-(oxan-4-ylmethyl)pyridazin-3-one (CID 114553716) is 5-iodo-2-(oxan-4-ylmethyl)pyridazin-3-one.
What is the SMILES notation for 5-iodo-2-(oxan-4-ylmethyl)pyridazin-3-one?
The canonical SMILES for 5-iodo-2-(oxan-4-ylmethyl)pyridazin-3-one is O=c1cc(I)cnn1CC1CCOCC1.
What is the InChIKey of 5-iodo-2-(oxan-4-ylmethyl)pyridazin-3-one?
The InChIKey is DESQVCQPDOWBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IN2O2/c11-9-5-10(14)13(12-6-9)7-8-1-3-15-4-2-8/h5-6,8H,1-4,7H2.
What are the key properties of 5-iodo-2-(oxan-4-ylmethyl)pyridazin-3-one?
5-iodo-2-(oxan-4-ylmethyl)pyridazin-3-one has a molecular weight of 320.13 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(oxan-4-ylmethyl)pyridazin-3-one is sourced from PubChem (CID 114553716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).