ethyl 2-(4-methyl-6-oxopyridazin-1-yl)pentanoate

C12H18N2O3 — CID 106548402

IUPACethyl 2-(4-methyl-6-oxopyridazin-1-yl)pentanoate
SMILESCCCC(C(=O)OCC)n1ncc(C)cc1=O
InChIInChI=1S/C12H18N2O3/c1-4-6-10(12(16)17-5-2)14-11(15)7-9(3)8-13-14/h7-8,10H,4-6H2,1-3H3
InChIKeyDDXYPCKLZMVMFP-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.46
Rot. Bonds5

About ethyl 2-(4-methyl-6-oxopyridazin-1-yl)pentanoate

ethyl 2-(4-methyl-6-oxopyridazin-1-yl)pentanoate (PubChem CID 106548402) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is ethyl 2-(4-methyl-6-oxopyridazin-1-yl)pentanoate.

Molecular Properties

Compound Nameethyl 2-(4-methyl-6-oxopyridazin-1-yl)pentanoate
PubChem CID106548402
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Nameethyl 2-(4-methyl-6-oxopyridazin-1-yl)pentanoate
SMILESCCCC(C(=O)OCC)n1ncc(C)cc1=O
InChIInChI=1S/C12H18N2O3/c1-4-6-10(12(16)17-5-2)14-11(15)7-9(3)8-13-14/h7-8,10H,4-6H2,1-3H3
InChIKeyDDXYPCKLZMVMFP-UHFFFAOYSA-N
XLogP1.46
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methyl-6-oxopyridazin-1-yl)pentanoate?
The IUPAC name of ethyl 2-(4-methyl-6-oxopyridazin-1-yl)pentanoate (CID 106548402) is ethyl 2-(4-methyl-6-oxopyridazin-1-yl)pentanoate.
What is the SMILES notation for ethyl 2-(4-methyl-6-oxopyridazin-1-yl)pentanoate?
The canonical SMILES for ethyl 2-(4-methyl-6-oxopyridazin-1-yl)pentanoate is CCCC(C(=O)OCC)n1ncc(C)cc1=O.
What is the InChIKey of ethyl 2-(4-methyl-6-oxopyridazin-1-yl)pentanoate?
The InChIKey is DDXYPCKLZMVMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-4-6-10(12(16)17-5-2)14-11(15)7-9(3)8-13-14/h7-8,10H,4-6H2,1-3H3.
What are the key properties of ethyl 2-(4-methyl-6-oxopyridazin-1-yl)pentanoate?
ethyl 2-(4-methyl-6-oxopyridazin-1-yl)pentanoate has a molecular weight of 238.29 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methyl-6-oxopyridazin-1-yl)pentanoate is sourced from PubChem (CID 106548402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).