methyl 2-(4-iodo-6-oxopyridazin-1-yl)-4-methylpentanoate

C11H15IN2O3 — CID 66875251

IUPACmethyl 2-(4-iodo-6-oxopyridazin-1-yl)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)n1ncc(I)cc1=O
InChIInChI=1S/C11H15IN2O3/c1-7(2)4-9(11(16)17-3)14-10(15)5-8(12)6-13-14/h5-7,9H,4H2,1-3H3
InChIKeyZSSRCWXDPLYXQL-UHFFFAOYSA-N
MW350.16 g/mol
LogP1.61
Rot. Bonds4

About methyl 2-(4-iodo-6-oxopyridazin-1-yl)-4-methylpentanoate

methyl 2-(4-iodo-6-oxopyridazin-1-yl)-4-methylpentanoate (PubChem CID 66875251) has the molecular formula C11H15IN2O3 and a molecular weight of 350.16 g/mol. Its IUPAC name is methyl 2-(4-iodo-6-oxopyridazin-1-yl)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(4-iodo-6-oxopyridazin-1-yl)-4-methylpentanoate
PubChem CID66875251
Molecular FormulaC11H15IN2O3
Molecular Weight350.16 g/mol
Exact Mass350.01
IUPAC Namemethyl 2-(4-iodo-6-oxopyridazin-1-yl)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)n1ncc(I)cc1=O
InChIInChI=1S/C11H15IN2O3/c1-7(2)4-9(11(16)17-3)14-10(15)5-8(12)6-13-14/h5-7,9H,4H2,1-3H3
InChIKeyZSSRCWXDPLYXQL-UHFFFAOYSA-N
XLogP1.61
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.16
LogP ≤ 51.61
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 methyl 2-(4-iodo-6-oxopyridazin-1-yl)-4-methylpentanoate?
The IUPAC name of methyl 2-(4-iodo-6-oxopyridazin-1-yl)-4-methylpentanoate (CID 66875251) is methyl 2-(4-iodo-6-oxopyridazin-1-yl)-4-methylpentanoate.
What is the SMILES notation for methyl 2-(4-iodo-6-oxopyridazin-1-yl)-4-methylpentanoate?
The canonical SMILES for methyl 2-(4-iodo-6-oxopyridazin-1-yl)-4-methylpentanoate is COC(=O)C(CC(C)C)n1ncc(I)cc1=O.
What is the InChIKey of methyl 2-(4-iodo-6-oxopyridazin-1-yl)-4-methylpentanoate?
The InChIKey is ZSSRCWXDPLYXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2O3/c1-7(2)4-9(11(16)17-3)14-10(15)5-8(12)6-13-14/h5-7,9H,4H2,1-3H3.
What are the key properties of methyl 2-(4-iodo-6-oxopyridazin-1-yl)-4-methylpentanoate?
methyl 2-(4-iodo-6-oxopyridazin-1-yl)-4-methylpentanoate has a molecular weight of 350.16 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-iodo-6-oxopyridazin-1-yl)-4-methylpentanoate is sourced from PubChem (CID 66875251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).