methyl (2S)-2-(4-chloro-6-oxopyridazin-1-yl)propanoate

C8H9ClN2O3 — CID 162727965

IUPACmethyl (2S)-2-(4-chloro-6-oxopyridazin-1-yl)propanoate
SMILESCOC(=O)[C@H](C)n1ncc(Cl)cc1=O
InChIInChI=1S/C8H9ClN2O3/c1-5(8(13)14-2)11-7(12)3-6(9)4-10-11/h3-5H,1-2H3/t5-/m0/s1
InChIKeyNFTRTHHMPNUSSD-YFKPBYRVSA-N
MW216.62 g/mol
LogP0.63
Rot. Bonds2

About methyl (2S)-2-(4-chloro-6-oxopyridazin-1-yl)propanoate

methyl (2S)-2-(4-chloro-6-oxopyridazin-1-yl)propanoate (PubChem CID 162727965) has the molecular formula C8H9ClN2O3 and a molecular weight of 216.62 g/mol. Its IUPAC name is methyl (2S)-2-(4-chloro-6-oxopyridazin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-chloro-6-oxopyridazin-1-yl)propanoate
PubChem CID162727965
Molecular FormulaC8H9ClN2O3
Molecular Weight216.62 g/mol
Exact Mass216.03
IUPAC Namemethyl (2S)-2-(4-chloro-6-oxopyridazin-1-yl)propanoate
SMILESCOC(=O)[C@H](C)n1ncc(Cl)cc1=O
InChIInChI=1S/C8H9ClN2O3/c1-5(8(13)14-2)11-7(12)3-6(9)4-10-11/h3-5H,1-2H3/t5-/m0/s1
InChIKeyNFTRTHHMPNUSSD-YFKPBYRVSA-N
XLogP0.63
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.62
LogP ≤ 50.63
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-chloro-6-oxopyridazin-1-yl)propanoate?
The IUPAC name of methyl (2S)-2-(4-chloro-6-oxopyridazin-1-yl)propanoate (CID 162727965) is methyl (2S)-2-(4-chloro-6-oxopyridazin-1-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-(4-chloro-6-oxopyridazin-1-yl)propanoate?
The canonical SMILES for methyl (2S)-2-(4-chloro-6-oxopyridazin-1-yl)propanoate is COC(=O)[C@H](C)n1ncc(Cl)cc1=O.
What is the InChIKey of methyl (2S)-2-(4-chloro-6-oxopyridazin-1-yl)propanoate?
The InChIKey is NFTRTHHMPNUSSD-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H9ClN2O3/c1-5(8(13)14-2)11-7(12)3-6(9)4-10-11/h3-5H,1-2H3/t5-/m0/s1.
What are the key properties of methyl (2S)-2-(4-chloro-6-oxopyridazin-1-yl)propanoate?
methyl (2S)-2-(4-chloro-6-oxopyridazin-1-yl)propanoate has a molecular weight of 216.62 g/mol, XLogP of 0.63, 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-chloro-6-oxopyridazin-1-yl)propanoate is sourced from PubChem (CID 162727965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).