methyl 3-(4-iodo-6-oxopyridazin-1-yl)propanoate

C8H9IN2O3 — CID 71418085

IUPACmethyl 3-(4-iodo-6-oxopyridazin-1-yl)propanoate
SMILESCOC(=O)CCn1ncc(I)cc1=O
InChIInChI=1S/C8H9IN2O3/c1-14-8(13)2-3-11-7(12)4-6(9)5-10-11/h4-5H,2-3H2,1H3
InChIKeyYTTLHVWPUSUXCT-UHFFFAOYSA-N
MW308.07 g/mol
LogP0.41
Rot. Bonds3

About methyl 3-(4-iodo-6-oxopyridazin-1-yl)propanoate

methyl 3-(4-iodo-6-oxopyridazin-1-yl)propanoate (PubChem CID 71418085) has the molecular formula C8H9IN2O3 and a molecular weight of 308.07 g/mol. Its IUPAC name is methyl 3-(4-iodo-6-oxopyridazin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-iodo-6-oxopyridazin-1-yl)propanoate
PubChem CID71418085
Molecular FormulaC8H9IN2O3
Molecular Weight308.07 g/mol
Exact Mass307.97
IUPAC Namemethyl 3-(4-iodo-6-oxopyridazin-1-yl)propanoate
SMILESCOC(=O)CCn1ncc(I)cc1=O
InChIInChI=1S/C8H9IN2O3/c1-14-8(13)2-3-11-7(12)4-6(9)5-10-11/h4-5H,2-3H2,1H3
InChIKeyYTTLHVWPUSUXCT-UHFFFAOYSA-N
XLogP0.41
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.07
LogP ≤ 50.41
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 3-(4-iodo-6-oxopyridazin-1-yl)propanoate?
The IUPAC name of methyl 3-(4-iodo-6-oxopyridazin-1-yl)propanoate (CID 71418085) is methyl 3-(4-iodo-6-oxopyridazin-1-yl)propanoate.
What is the SMILES notation for methyl 3-(4-iodo-6-oxopyridazin-1-yl)propanoate?
The canonical SMILES for methyl 3-(4-iodo-6-oxopyridazin-1-yl)propanoate is COC(=O)CCn1ncc(I)cc1=O.
What is the InChIKey of methyl 3-(4-iodo-6-oxopyridazin-1-yl)propanoate?
The InChIKey is YTTLHVWPUSUXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IN2O3/c1-14-8(13)2-3-11-7(12)4-6(9)5-10-11/h4-5H,2-3H2,1H3.
What are the key properties of methyl 3-(4-iodo-6-oxopyridazin-1-yl)propanoate?
methyl 3-(4-iodo-6-oxopyridazin-1-yl)propanoate has a molecular weight of 308.07 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-iodo-6-oxopyridazin-1-yl)propanoate is sourced from PubChem (CID 71418085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).