tert-butyl (4-iodo-6-oxopyridazin-1-yl)methyl carbonate

C10H13IN2O4 — CID 166604195

IUPACtert-butyl (4-iodo-6-oxopyridazin-1-yl)methyl carbonate
SMILESCC(C)(C)OC(=O)OCn1ncc(I)cc1=O
InChIInChI=1S/C10H13IN2O4/c1-10(2,3)17-9(15)16-6-13-8(14)4-7(11)5-12-13/h4-5H,6H2,1-3H3
InChIKeyRVYVGSRHMLZBCK-UHFFFAOYSA-N
MW352.13 g/mol
LogP1.76
Rot. Bonds2

About tert-butyl (4-iodo-6-oxopyridazin-1-yl)methyl carbonate

tert-butyl (4-iodo-6-oxopyridazin-1-yl)methyl carbonate (PubChem CID 166604195) has the molecular formula C10H13IN2O4 and a molecular weight of 352.13 g/mol. Its IUPAC name is tert-butyl (4-iodo-6-oxopyridazin-1-yl)methyl carbonate.

Molecular Properties

Compound Nametert-butyl (4-iodo-6-oxopyridazin-1-yl)methyl carbonate
PubChem CID166604195
Molecular FormulaC10H13IN2O4
Molecular Weight352.13 g/mol
Exact Mass351.99
IUPAC Nametert-butyl (4-iodo-6-oxopyridazin-1-yl)methyl carbonate
SMILESCC(C)(C)OC(=O)OCn1ncc(I)cc1=O
InChIInChI=1S/C10H13IN2O4/c1-10(2,3)17-9(15)16-6-13-8(14)4-7(11)5-12-13/h4-5H,6H2,1-3H3
InChIKeyRVYVGSRHMLZBCK-UHFFFAOYSA-N
XLogP1.76
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.13
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-Iodo-2-[(2-methylpropan-2-yl)oxymethyl]pyridazin-3-one
CID 130564369
Tert-butyl (4,5-diiodo-6-oxopyridazin-1-yl)methyl carbonate
CID 166604193
(4-Iodo-6-oxopyridazin-1-yl)methyl methyl carbonate
CID 166604197
(4-iodo-6-oxopyridazin-1-yl)methyl N,N-dimethylcarbamate
CID 166604211

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4-iodo-6-oxopyridazin-1-yl)methyl carbonate?
The IUPAC name of tert-butyl (4-iodo-6-oxopyridazin-1-yl)methyl carbonate (CID 166604195) is tert-butyl (4-iodo-6-oxopyridazin-1-yl)methyl carbonate.
What is the SMILES notation for tert-butyl (4-iodo-6-oxopyridazin-1-yl)methyl carbonate?
The canonical SMILES for tert-butyl (4-iodo-6-oxopyridazin-1-yl)methyl carbonate is CC(C)(C)OC(=O)OCn1ncc(I)cc1=O.
What is the InChIKey of tert-butyl (4-iodo-6-oxopyridazin-1-yl)methyl carbonate?
The InChIKey is RVYVGSRHMLZBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IN2O4/c1-10(2,3)17-9(15)16-6-13-8(14)4-7(11)5-12-13/h4-5H,6H2,1-3H3.
What are the key properties of tert-butyl (4-iodo-6-oxopyridazin-1-yl)methyl carbonate?
tert-butyl (4-iodo-6-oxopyridazin-1-yl)methyl carbonate has a molecular weight of 352.13 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4-iodo-6-oxopyridazin-1-yl)methyl carbonate is sourced from PubChem (CID 166604195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).