2-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodopyridazin-3-one

C11H15IN2O2 — CID 114553300

IUPAC2-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodopyridazin-3-one
SMILESCC1(C)CCC(Cn2ncc(I)cc2=O)O1
InChIInChI=1S/C11H15IN2O2/c1-11(2)4-3-9(16-11)7-14-10(15)5-8(12)6-13-14/h5-6,9H,3-4,7H2,1-2H3
InChIKeyDSMPZPAARCSPKH-UHFFFAOYSA-N
MW334.16 g/mol
LogP1.81
Rot. Bonds2

About 2-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodopyridazin-3-one

2-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodopyridazin-3-one (PubChem CID 114553300) has the molecular formula C11H15IN2O2 and a molecular weight of 334.16 g/mol. Its IUPAC name is 2-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodopyridazin-3-one.

Molecular Properties

Compound Name2-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodopyridazin-3-one
PubChem CID114553300
Molecular FormulaC11H15IN2O2
Molecular Weight334.16 g/mol
Exact Mass334.02
IUPAC Name2-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodopyridazin-3-one
SMILESCC1(C)CCC(Cn2ncc(I)cc2=O)O1
InChIInChI=1S/C11H15IN2O2/c1-11(2)4-3-9(16-11)7-14-10(15)5-8(12)6-13-14/h5-6,9H,3-4,7H2,1-2H3
InChIKeyDSMPZPAARCSPKH-UHFFFAOYSA-N
XLogP1.81
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 51.81
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-(1-oxaspiro[4.5]decan-2-ylmethyl)pyridazin-3-one
CID 102899741
5-Iodo-2-[(5-methyloxolan-2-yl)methyl]pyridazin-3-one
CID 103136855
5-Amino-2-[(5,5-dimethyloxolan-2-yl)methyl]pyridazin-3-one
CID 103218416
5-(2-Aminoethoxy)-2-[(5,5-dimethyloxolan-2-yl)methyl]pyridazin-3-one
CID 103222865
5-(3-Aminopropoxy)-2-[(5,5-dimethyloxolan-2-yl)methyl]pyridazin-3-one
CID 103223292
5-Iodo-2-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyridazin-3-one
CID 113750711
4,5-Dibromo-2-[(5,5-dimethyloxolan-2-yl)methyl]pyridazin-3-one
CID 114386373
4,5-Dichloro-2-[(5,5-dimethyloxolan-2-yl)methyl]pyridazin-3-one
CID 114386458
5-Iodo-2-(oxolan-2-ylmethyl)pyridazin-3-one
CID 114553332
5-Iodo-2-(2,2,5,5-tetramethyloxolan-3-yl)pyridazin-3-one
CID 114623701
5-Iodo-2-(2-methoxycyclopentyl)pyridazin-3-one
CID 130586918

Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodopyridazin-3-one?
The IUPAC name of 2-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodopyridazin-3-one (CID 114553300) is 2-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodopyridazin-3-one.
What is the SMILES notation for 2-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodopyridazin-3-one?
The canonical SMILES for 2-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodopyridazin-3-one is CC1(C)CCC(Cn2ncc(I)cc2=O)O1.
What is the InChIKey of 2-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodopyridazin-3-one?
The InChIKey is DSMPZPAARCSPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2O2/c1-11(2)4-3-9(16-11)7-14-10(15)5-8(12)6-13-14/h5-6,9H,3-4,7H2,1-2H3.
What are the key properties of 2-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodopyridazin-3-one?
2-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodopyridazin-3-one has a molecular weight of 334.16 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-dimethyloxolan-2-yl)methyl]-5-iodopyridazin-3-one is sourced from PubChem (CID 114553300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).