ethyl 2-[4-chloro-5-(methylaminomethyl)-6-oxopyridazin-1-yl]acetate

C10H14ClN3O3 — CID 162727457

IUPACethyl 2-[4-chloro-5-(methylaminomethyl)-6-oxopyridazin-1-yl]acetate
SMILESCCOC(=O)Cn1ncc(Cl)c(CNC)c1=O
InChIInChI=1S/C10H14ClN3O3/c1-3-17-9(15)6-14-10(16)7(4-12-2)8(11)5-13-14/h5,12H,3-4,6H2,1-2H3
InChIKeyXNIZLMMEVFNQME-UHFFFAOYSA-N
MW259.69 g/mol
LogP0.18
Rot. Bonds5

About ethyl 2-[4-chloro-5-(methylaminomethyl)-6-oxopyridazin-1-yl]acetate

ethyl 2-[4-chloro-5-(methylaminomethyl)-6-oxopyridazin-1-yl]acetate (PubChem CID 162727457) has the molecular formula C10H14ClN3O3 and a molecular weight of 259.69 g/mol. Its IUPAC name is ethyl 2-[4-chloro-5-(methylaminomethyl)-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-5-(methylaminomethyl)-6-oxopyridazin-1-yl]acetate
PubChem CID162727457
Molecular FormulaC10H14ClN3O3
Molecular Weight259.69 g/mol
Exact Mass259.07
IUPAC Nameethyl 2-[4-chloro-5-(methylaminomethyl)-6-oxopyridazin-1-yl]acetate
SMILESCCOC(=O)Cn1ncc(Cl)c(CNC)c1=O
InChIInChI=1S/C10H14ClN3O3/c1-3-17-9(15)6-14-10(16)7(4-12-2)8(11)5-13-14/h5,12H,3-4,6H2,1-2H3
InChIKeyXNIZLMMEVFNQME-UHFFFAOYSA-N
XLogP0.18
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-5-(methylaminomethyl)-6-oxopyridazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-chloro-5-(methylaminomethyl)-6-oxopyridazin-1-yl]acetate (CID 162727457) is ethyl 2-[4-chloro-5-(methylaminomethyl)-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-chloro-5-(methylaminomethyl)-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-chloro-5-(methylaminomethyl)-6-oxopyridazin-1-yl]acetate is CCOC(=O)Cn1ncc(Cl)c(CNC)c1=O.
What is the InChIKey of ethyl 2-[4-chloro-5-(methylaminomethyl)-6-oxopyridazin-1-yl]acetate?
The InChIKey is XNIZLMMEVFNQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O3/c1-3-17-9(15)6-14-10(16)7(4-12-2)8(11)5-13-14/h5,12H,3-4,6H2,1-2H3.
What are the key properties of ethyl 2-[4-chloro-5-(methylaminomethyl)-6-oxopyridazin-1-yl]acetate?
ethyl 2-[4-chloro-5-(methylaminomethyl)-6-oxopyridazin-1-yl]acetate has a molecular weight of 259.69 g/mol, XLogP of 0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-5-(methylaminomethyl)-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 162727457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).