tert-butyl 4-iodo-6-oxopyridazine-1-carboxylate

C9H11IN2O3 — CID 58579880

IUPACtert-butyl 4-iodo-6-oxopyridazine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc(I)cc1=O
InChIInChI=1S/C9H11IN2O3/c1-9(2,3)15-8(14)12-7(13)4-6(10)5-11-12/h4-5H,1-3H3
InChIKeyBUHSPLGUKRSUIX-UHFFFAOYSA-N
MW322.10 g/mol
LogP1.63
Rot. Bonds

About tert-butyl 4-iodo-6-oxopyridazine-1-carboxylate

tert-butyl 4-iodo-6-oxopyridazine-1-carboxylate (PubChem CID 58579880) has the molecular formula C9H11IN2O3 and a molecular weight of 322.10 g/mol. Its IUPAC name is tert-butyl 4-iodo-6-oxopyridazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-iodo-6-oxopyridazine-1-carboxylate
PubChem CID58579880
Molecular FormulaC9H11IN2O3
Molecular Weight322.10 g/mol
Exact Mass321.98
IUPAC Nametert-butyl 4-iodo-6-oxopyridazine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc(I)cc1=O
InChIInChI=1S/C9H11IN2O3/c1-9(2,3)15-8(14)12-7(13)4-6(10)5-11-12/h4-5H,1-3H3
InChIKeyBUHSPLGUKRSUIX-UHFFFAOYSA-N
XLogP1.63
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.10
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-iodo-6-oxopyridazine-1-carboxylate?
The IUPAC name of tert-butyl 4-iodo-6-oxopyridazine-1-carboxylate (CID 58579880) is tert-butyl 4-iodo-6-oxopyridazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-iodo-6-oxopyridazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-iodo-6-oxopyridazine-1-carboxylate is CC(C)(C)OC(=O)n1ncc(I)cc1=O.
What is the InChIKey of tert-butyl 4-iodo-6-oxopyridazine-1-carboxylate?
The InChIKey is BUHSPLGUKRSUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN2O3/c1-9(2,3)15-8(14)12-7(13)4-6(10)5-11-12/h4-5H,1-3H3.
What are the key properties of tert-butyl 4-iodo-6-oxopyridazine-1-carboxylate?
tert-butyl 4-iodo-6-oxopyridazine-1-carboxylate has a molecular weight of 322.10 g/mol, XLogP of 1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-iodo-6-oxopyridazine-1-carboxylate is sourced from PubChem (CID 58579880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).