5-iodo-2-[(5-nitrofuran-2-yl)methyl]pyridazin-3-one

C9H6IN3O4 — CID 114553351

IUPAC5-iodo-2-[(5-nitrofuran-2-yl)methyl]pyridazin-3-one
SMILESO=c1cc(I)cnn1Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C9H6IN3O4/c10-6-3-8(14)12(11-4-6)5-7-1-2-9(17-7)13(15)16/h1-4H,5H2
InChIKeyCIRDQJOXVMCHCO-UHFFFAOYSA-N
MW347.07 g/mol
LogP1.40
Rot. Bonds3

About 5-iodo-2-[(5-nitrofuran-2-yl)methyl]pyridazin-3-one

5-iodo-2-[(5-nitrofuran-2-yl)methyl]pyridazin-3-one (PubChem CID 114553351) has the molecular formula C9H6IN3O4 and a molecular weight of 347.07 g/mol. Its IUPAC name is 5-iodo-2-[(5-nitrofuran-2-yl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name5-iodo-2-[(5-nitrofuran-2-yl)methyl]pyridazin-3-one
PubChem CID114553351
Molecular FormulaC9H6IN3O4
Molecular Weight347.07 g/mol
Exact Mass346.94
IUPAC Name5-iodo-2-[(5-nitrofuran-2-yl)methyl]pyridazin-3-one
SMILESO=c1cc(I)cnn1Cc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C9H6IN3O4/c10-6-3-8(14)12(11-4-6)5-7-1-2-9(17-7)13(15)16/h1-4H,5H2
InChIKeyCIRDQJOXVMCHCO-UHFFFAOYSA-N
XLogP1.40
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.07
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[(5-nitrofuran-2-yl)methyl]pyridazin-3-one?
The IUPAC name of 5-iodo-2-[(5-nitrofuran-2-yl)methyl]pyridazin-3-one (CID 114553351) is 5-iodo-2-[(5-nitrofuran-2-yl)methyl]pyridazin-3-one.
What is the SMILES notation for 5-iodo-2-[(5-nitrofuran-2-yl)methyl]pyridazin-3-one?
The canonical SMILES for 5-iodo-2-[(5-nitrofuran-2-yl)methyl]pyridazin-3-one is O=c1cc(I)cnn1Cc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 5-iodo-2-[(5-nitrofuran-2-yl)methyl]pyridazin-3-one?
The InChIKey is CIRDQJOXVMCHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6IN3O4/c10-6-3-8(14)12(11-4-6)5-7-1-2-9(17-7)13(15)16/h1-4H,5H2.
What are the key properties of 5-iodo-2-[(5-nitrofuran-2-yl)methyl]pyridazin-3-one?
5-iodo-2-[(5-nitrofuran-2-yl)methyl]pyridazin-3-one has a molecular weight of 347.07 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-nitrofuran-2-yl)methyl]pyridazin-3-one is sourced from PubChem (CID 114553351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).