ethyl 2-[5-chloro-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate

C15H23ClN2O4 — CID 164914313

IUPACethyl 2-[5-chloro-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(C)C)c(OCC(C)C)c(Cl)c1=O
InChIInChI=1S/C15H23ClN2O4/c1-6-21-11(19)7-18-15(20)12(16)14(22-8-9(2)3)13(17-18)10(4)5/h9-10H,6-8H2,1-5H3
InChIKeyGLXGCWJNXYMCQF-UHFFFAOYSA-N
MW330.81 g/mol
LogP2.62
Rot. Bonds7

About ethyl 2-[5-chloro-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate

ethyl 2-[5-chloro-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate (PubChem CID 164914313) has the molecular formula C15H23ClN2O4 and a molecular weight of 330.81 g/mol. Its IUPAC name is ethyl 2-[5-chloro-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-chloro-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate
PubChem CID164914313
Molecular FormulaC15H23ClN2O4
Molecular Weight330.81 g/mol
Exact Mass330.13
IUPAC Nameethyl 2-[5-chloro-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(C)C)c(OCC(C)C)c(Cl)c1=O
InChIInChI=1S/C15H23ClN2O4/c1-6-21-11(19)7-18-15(20)12(16)14(22-8-9(2)3)13(17-18)10(4)5/h9-10H,6-8H2,1-5H3
InChIKeyGLXGCWJNXYMCQF-UHFFFAOYSA-N
XLogP2.62
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.81
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-chloro-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate?
The IUPAC name of ethyl 2-[5-chloro-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate (CID 164914313) is ethyl 2-[5-chloro-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-chloro-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-chloro-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate is CCOC(=O)Cn1nc(C(C)C)c(OCC(C)C)c(Cl)c1=O.
What is the InChIKey of ethyl 2-[5-chloro-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate?
The InChIKey is GLXGCWJNXYMCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O4/c1-6-21-11(19)7-18-15(20)12(16)14(22-8-9(2)3)13(17-18)10(4)5/h9-10H,6-8H2,1-5H3.
What are the key properties of ethyl 2-[5-chloro-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate?
ethyl 2-[5-chloro-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate has a molecular weight of 330.81 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-chloro-4-(2-methylpropoxy)-6-oxo-3-propan-2-ylpyridazin-1-yl]acetate is sourced from PubChem (CID 164914313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).