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

C7H7IN2O4 — CID 166604197

IUPAC(4-iodo-6-oxopyridazin-1-yl)methyl methyl carbonate
SMILESCOC(=O)OCn1ncc(I)cc1=O
InChIInChI=1S/C7H7IN2O4/c1-13-7(12)14-4-10-6(11)2-5(8)3-9-10/h2-3H,4H2,1H3
InChIKeyOOJWOUVPCYFKFX-UHFFFAOYSA-N
MW310.05 g/mol
LogP0.59
Rot. Bonds2

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

(4-iodo-6-oxopyridazin-1-yl)methyl methyl carbonate (PubChem CID 166604197) has the molecular formula C7H7IN2O4 and a molecular weight of 310.05 g/mol. Its IUPAC name is (4-iodo-6-oxopyridazin-1-yl)methyl methyl carbonate.

Molecular Properties

Compound Name(4-iodo-6-oxopyridazin-1-yl)methyl methyl carbonate
PubChem CID166604197
Molecular FormulaC7H7IN2O4
Molecular Weight310.05 g/mol
Exact Mass309.95
IUPAC Name(4-iodo-6-oxopyridazin-1-yl)methyl methyl carbonate
SMILESCOC(=O)OCn1ncc(I)cc1=O
InChIInChI=1S/C7H7IN2O4/c1-13-7(12)14-4-10-6(11)2-5(8)3-9-10/h2-3H,4H2,1H3
InChIKeyOOJWOUVPCYFKFX-UHFFFAOYSA-N
XLogP0.59
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.05
LogP ≤ 50.59
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 (4-iodo-6-oxopyridazin-1-yl)methyl methyl carbonate?
The IUPAC name of (4-iodo-6-oxopyridazin-1-yl)methyl methyl carbonate (CID 166604197) is (4-iodo-6-oxopyridazin-1-yl)methyl methyl carbonate.
What is the SMILES notation for (4-iodo-6-oxopyridazin-1-yl)methyl methyl carbonate?
The canonical SMILES for (4-iodo-6-oxopyridazin-1-yl)methyl methyl carbonate is COC(=O)OCn1ncc(I)cc1=O.
What is the InChIKey of (4-iodo-6-oxopyridazin-1-yl)methyl methyl carbonate?
The InChIKey is OOJWOUVPCYFKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7IN2O4/c1-13-7(12)14-4-10-6(11)2-5(8)3-9-10/h2-3H,4H2,1H3.
What are the key properties of (4-iodo-6-oxopyridazin-1-yl)methyl methyl carbonate?
(4-iodo-6-oxopyridazin-1-yl)methyl methyl carbonate has a molecular weight of 310.05 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodo-6-oxopyridazin-1-yl)methyl methyl carbonate is sourced from PubChem (CID 166604197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).