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

C12H18ClN3O3 — CID 2315678

IUPACmethyl 2-[4-[butyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate
SMILESCCCCN(C)c1cnn(CC(=O)OC)c(=O)c1Cl
InChIInChI=1S/C12H18ClN3O3/c1-4-5-6-15(2)9-7-14-16(8-10(17)19-3)12(18)11(9)13/h7H,4-6,8H2,1-3H3
InChIKeyBKVHZZBGGFTCMG-UHFFFAOYSA-N
MW287.75 g/mol
LogP1.31
Rot. Bonds6

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

methyl 2-[4-[butyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate (PubChem CID 2315678) has the molecular formula C12H18ClN3O3 and a molecular weight of 287.75 g/mol. Its IUPAC name is methyl 2-[4-[butyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[butyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate
PubChem CID2315678
Molecular FormulaC12H18ClN3O3
Molecular Weight287.75 g/mol
Exact Mass287.10
IUPAC Namemethyl 2-[4-[butyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate
SMILESCCCCN(C)c1cnn(CC(=O)OC)c(=O)c1Cl
InChIInChI=1S/C12H18ClN3O3/c1-4-5-6-15(2)9-7-14-16(8-10(17)19-3)12(18)11(9)13/h7H,4-6,8H2,1-3H3
InChIKeyBKVHZZBGGFTCMG-UHFFFAOYSA-N
XLogP1.31
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[butyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[butyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate (CID 2315678) is methyl 2-[4-[butyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[butyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[butyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate is CCCCN(C)c1cnn(CC(=O)OC)c(=O)c1Cl.
What is the InChIKey of methyl 2-[4-[butyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate?
The InChIKey is BKVHZZBGGFTCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O3/c1-4-5-6-15(2)9-7-14-16(8-10(17)19-3)12(18)11(9)13/h7H,4-6,8H2,1-3H3.
What are the key properties of methyl 2-[4-[butyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate?
methyl 2-[4-[butyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate has a molecular weight of 287.75 g/mol, XLogP of 1.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[butyl(methyl)amino]-5-chloro-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 2315678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).