5-(3-iodopropyl)-2-(oxan-2-yl)pyridazin-3-one

C12H17IN2O2 — CID 176638388

IUPAC5-(3-iodopropyl)-2-(oxan-2-yl)pyridazin-3-one
SMILESO=c1cc(CCCI)cnn1C1CCCCO1
InChIInChI=1S/C12H17IN2O2/c13-6-3-4-10-8-11(16)15(14-9-10)12-5-1-2-7-17-12/h8-9,12H,1-7H2
InChIKeyZYNIJGHGQWGQTE-UHFFFAOYSA-N
MW348.18 g/mol
LogP2.31
Rot. Bonds4

About 5-(3-iodopropyl)-2-(oxan-2-yl)pyridazin-3-one

5-(3-iodopropyl)-2-(oxan-2-yl)pyridazin-3-one (PubChem CID 176638388) has the molecular formula C12H17IN2O2 and a molecular weight of 348.18 g/mol. Its IUPAC name is 5-(3-iodopropyl)-2-(oxan-2-yl)pyridazin-3-one.

Molecular Properties

Compound Name5-(3-iodopropyl)-2-(oxan-2-yl)pyridazin-3-one
PubChem CID176638388
Molecular FormulaC12H17IN2O2
Molecular Weight348.18 g/mol
Exact Mass348.03
IUPAC Name5-(3-iodopropyl)-2-(oxan-2-yl)pyridazin-3-one
SMILESO=c1cc(CCCI)cnn1C1CCCCO1
InChIInChI=1S/C12H17IN2O2/c13-6-3-4-10-8-11(16)15(14-9-10)12-5-1-2-7-17-12/h8-9,12H,1-7H2
InChIKeyZYNIJGHGQWGQTE-UHFFFAOYSA-N
XLogP2.31
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(Difluoromethyl)-5-(3-iodopropyl)-2-(oxan-2-yl)pyridazin-3-one
CID 172299361
5-Methyl-2-(oxan-2-yl)pyridazin-3-one
CID 57919129
5-Iodo-2-(tetrahydro-2H-pyran-2-yl)pyridazin-3(2H)-one
CID 57919249
4-Methyl-2-(oxan-2-yl)-5-(2-oxopropyl)pyridazin-3-one
CID 169129050
5-(3-Hydroxypropyl)-2-(oxan-2-yl)pyridazin-3-one
CID 172298996
4-Chloro-5-(3-iodopropyl)-2-(tetrahydro-2H-pyran-2-yl)pyridazin-3(2H)-one
CID 172299018
5-(3-Hydroxypropyl)-4-methyl-2-(oxan-2-yl)pyridazin-3-one
CID 172299112
3-[1-(Oxan-2-yl)-6-oxopyridazin-4-yl]propyl methanesulfonate
CID 172299382
3-[1-(Oxan-2-yl)-6-oxopyridazin-4-yl]propyl acetate
CID 172299495
3-[1-(Oxan-2-yl)-6-oxopyridazin-4-yl]propanal
CID 172299582
5-(3-Iodopropyl)-4-methyl-2-(oxan-2-yl)pyridazin-3-one
CID 172299760
5-[(2S)-3-hydroxy-2-methylpropyl]-2-(oxan-2-yl)pyridazin-3-one
CID 172299830

Frequently Asked Questions

What is the IUPAC name of 5-(3-iodopropyl)-2-(oxan-2-yl)pyridazin-3-one?
The IUPAC name of 5-(3-iodopropyl)-2-(oxan-2-yl)pyridazin-3-one (CID 176638388) is 5-(3-iodopropyl)-2-(oxan-2-yl)pyridazin-3-one.
What is the SMILES notation for 5-(3-iodopropyl)-2-(oxan-2-yl)pyridazin-3-one?
The canonical SMILES for 5-(3-iodopropyl)-2-(oxan-2-yl)pyridazin-3-one is O=c1cc(CCCI)cnn1C1CCCCO1.
What is the InChIKey of 5-(3-iodopropyl)-2-(oxan-2-yl)pyridazin-3-one?
The InChIKey is ZYNIJGHGQWGQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2O2/c13-6-3-4-10-8-11(16)15(14-9-10)12-5-1-2-7-17-12/h8-9,12H,1-7H2.
What are the key properties of 5-(3-iodopropyl)-2-(oxan-2-yl)pyridazin-3-one?
5-(3-iodopropyl)-2-(oxan-2-yl)pyridazin-3-one has a molecular weight of 348.18 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-iodopropyl)-2-(oxan-2-yl)pyridazin-3-one is sourced from PubChem (CID 176638388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).