methyl (2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)propanoate

C8H8Cl2N2O3 — CID 162727914

IUPACmethyl (2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)propanoate
SMILESCOC(=O)[C@H](C)n1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C8H8Cl2N2O3/c1-4(8(14)15-2)12-7(13)6(10)5(9)3-11-12/h3-4H,1-2H3/t4-/m0/s1
InChIKeyXQYOUUGALYWQFF-BYPYZUCNSA-N
MW251.07 g/mol
LogP1.28
Rot. Bonds2

About methyl (2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)propanoate

methyl (2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)propanoate (PubChem CID 162727914) has the molecular formula C8H8Cl2N2O3 and a molecular weight of 251.07 g/mol. Its IUPAC name is methyl (2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)propanoate
PubChem CID162727914
Molecular FormulaC8H8Cl2N2O3
Molecular Weight251.07 g/mol
Exact Mass249.99
IUPAC Namemethyl (2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)propanoate
SMILESCOC(=O)[C@H](C)n1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C8H8Cl2N2O3/c1-4(8(14)15-2)12-7(13)6(10)5(9)3-11-12/h3-4H,1-2H3/t4-/m0/s1
InChIKeyXQYOUUGALYWQFF-BYPYZUCNSA-N
XLogP1.28
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.07
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)propanoate?
The IUPAC name of methyl (2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)propanoate (CID 162727914) is methyl (2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)propanoate?
The canonical SMILES for methyl (2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)propanoate is COC(=O)[C@H](C)n1ncc(Cl)c(Cl)c1=O.
What is the InChIKey of methyl (2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)propanoate?
The InChIKey is XQYOUUGALYWQFF-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H8Cl2N2O3/c1-4(8(14)15-2)12-7(13)6(10)5(9)3-11-12/h3-4H,1-2H3/t4-/m0/s1.
What are the key properties of methyl (2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)propanoate?
methyl (2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)propanoate has a molecular weight of 251.07 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)propanoate is sourced from PubChem (CID 162727914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).