5-iodo-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyridazin-3-one

C10H11IN4O2 — CID 114553585

IUPAC5-iodo-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyridazin-3-one
SMILESCC(C)c1nc(Cn2ncc(I)cc2=O)no1
InChIInChI=1S/C10H11IN4O2/c1-6(2)10-13-8(14-17-10)5-15-9(16)3-7(11)4-12-15/h3-4,6H,5H2,1-2H3
InChIKeyVYXNLVLWDMBJGY-UHFFFAOYSA-N
MW346.13 g/mol
LogP1.40
Rot. Bonds3

About 5-iodo-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyridazin-3-one

5-iodo-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyridazin-3-one (PubChem CID 114553585) has the molecular formula C10H11IN4O2 and a molecular weight of 346.13 g/mol. Its IUPAC name is 5-iodo-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name5-iodo-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyridazin-3-one
PubChem CID114553585
Molecular FormulaC10H11IN4O2
Molecular Weight346.13 g/mol
Exact Mass345.99
IUPAC Name5-iodo-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyridazin-3-one
SMILESCC(C)c1nc(Cn2ncc(I)cc2=O)no1
InChIInChI=1S/C10H11IN4O2/c1-6(2)10-13-8(14-17-10)5-15-9(16)3-7(11)4-12-15/h3-4,6H,5H2,1-2H3
InChIKeyVYXNLVLWDMBJGY-UHFFFAOYSA-N
XLogP1.40
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.13
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyridazin-3-one?
The IUPAC name of 5-iodo-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyridazin-3-one (CID 114553585) is 5-iodo-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyridazin-3-one.
What is the SMILES notation for 5-iodo-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyridazin-3-one?
The canonical SMILES for 5-iodo-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyridazin-3-one is CC(C)c1nc(Cn2ncc(I)cc2=O)no1.
What is the InChIKey of 5-iodo-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyridazin-3-one?
The InChIKey is VYXNLVLWDMBJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IN4O2/c1-6(2)10-13-8(14-17-10)5-15-9(16)3-7(11)4-12-15/h3-4,6H,5H2,1-2H3.
What are the key properties of 5-iodo-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyridazin-3-one?
5-iodo-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyridazin-3-one has a molecular weight of 346.13 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyridazin-3-one is sourced from PubChem (CID 114553585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).