methyl 3-cyclopentyl-2-(4-iodo-6-oxopyridazin-1-yl)propanoate

C13H17IN2O3 — CID 66874886

IUPACmethyl 3-cyclopentyl-2-(4-iodo-6-oxopyridazin-1-yl)propanoate
SMILESCOC(=O)C(CC1CCCC1)n1ncc(I)cc1=O
InChIInChI=1S/C13H17IN2O3/c1-19-13(18)11(6-9-4-2-3-5-9)16-12(17)7-10(14)8-15-16/h7-9,11H,2-6H2,1H3
InChIKeyPMSVFXNCVDQXFQ-UHFFFAOYSA-N
MW376.19 g/mol
LogP2.14
Rot. Bonds4

About methyl 3-cyclopentyl-2-(4-iodo-6-oxopyridazin-1-yl)propanoate

methyl 3-cyclopentyl-2-(4-iodo-6-oxopyridazin-1-yl)propanoate (PubChem CID 66874886) has the molecular formula C13H17IN2O3 and a molecular weight of 376.19 g/mol. Its IUPAC name is methyl 3-cyclopentyl-2-(4-iodo-6-oxopyridazin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-cyclopentyl-2-(4-iodo-6-oxopyridazin-1-yl)propanoate
PubChem CID66874886
Molecular FormulaC13H17IN2O3
Molecular Weight376.19 g/mol
Exact Mass376.03
IUPAC Namemethyl 3-cyclopentyl-2-(4-iodo-6-oxopyridazin-1-yl)propanoate
SMILESCOC(=O)C(CC1CCCC1)n1ncc(I)cc1=O
InChIInChI=1S/C13H17IN2O3/c1-19-13(18)11(6-9-4-2-3-5-9)16-12(17)7-10(14)8-15-16/h7-9,11H,2-6H2,1H3
InChIKeyPMSVFXNCVDQXFQ-UHFFFAOYSA-N
XLogP2.14
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 52.14
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-cyclopentyl-2-(4-iodo-6-oxopyridazin-1-yl)propanoate?
The IUPAC name of methyl 3-cyclopentyl-2-(4-iodo-6-oxopyridazin-1-yl)propanoate (CID 66874886) is methyl 3-cyclopentyl-2-(4-iodo-6-oxopyridazin-1-yl)propanoate.
What is the SMILES notation for methyl 3-cyclopentyl-2-(4-iodo-6-oxopyridazin-1-yl)propanoate?
The canonical SMILES for methyl 3-cyclopentyl-2-(4-iodo-6-oxopyridazin-1-yl)propanoate is COC(=O)C(CC1CCCC1)n1ncc(I)cc1=O.
What is the InChIKey of methyl 3-cyclopentyl-2-(4-iodo-6-oxopyridazin-1-yl)propanoate?
The InChIKey is PMSVFXNCVDQXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O3/c1-19-13(18)11(6-9-4-2-3-5-9)16-12(17)7-10(14)8-15-16/h7-9,11H,2-6H2,1H3.
What are the key properties of methyl 3-cyclopentyl-2-(4-iodo-6-oxopyridazin-1-yl)propanoate?
methyl 3-cyclopentyl-2-(4-iodo-6-oxopyridazin-1-yl)propanoate has a molecular weight of 376.19 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopentyl-2-(4-iodo-6-oxopyridazin-1-yl)propanoate is sourced from PubChem (CID 66874886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).