methyl 2-[4-[benzyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate

C15H16ClN3O3 — CID 2315224

IUPACmethyl 2-[4-[benzyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(N(C)Cc2ccccc2)c(Cl)c1=O
InChIInChI=1S/C15H16ClN3O3/c1-18(9-11-6-4-3-5-7-11)12-8-17-19(10-13(20)22-2)15(21)14(12)16/h3-8H,9-10H2,1-2H3
InChIKeyZEIFQBWEUJFDBJ-UHFFFAOYSA-N
MW321.76 g/mol
LogP1.71
Rot. Bonds5

About methyl 2-[4-[benzyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate

methyl 2-[4-[benzyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate (PubChem CID 2315224) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is methyl 2-[4-[benzyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[benzyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate
PubChem CID2315224
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Namemethyl 2-[4-[benzyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(N(C)Cc2ccccc2)c(Cl)c1=O
InChIInChI=1S/C15H16ClN3O3/c1-18(9-11-6-4-3-5-7-11)12-8-17-19(10-13(20)22-2)15(21)14(12)16/h3-8H,9-10H2,1-2H3
InChIKeyZEIFQBWEUJFDBJ-UHFFFAOYSA-N
XLogP1.71
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[benzyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[benzyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate (CID 2315224) is methyl 2-[4-[benzyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[benzyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[benzyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1ncc(N(C)Cc2ccccc2)c(Cl)c1=O.
What is the InChIKey of methyl 2-[4-[benzyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate?
The InChIKey is ZEIFQBWEUJFDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-18(9-11-6-4-3-5-7-11)12-8-17-19(10-13(20)22-2)15(21)14(12)16/h3-8H,9-10H2,1-2H3.
What are the key properties of methyl 2-[4-[benzyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate?
methyl 2-[4-[benzyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate has a molecular weight of 321.76 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[benzyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 2315224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).