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

C8H9ClN2O4 — CID 162727923

IUPACmethyl 2-[4-chloro-5-(hydroxymethyl)-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(Cl)c(CO)c1=O
InChIInChI=1S/C8H9ClN2O4/c1-15-7(13)3-11-8(14)5(4-12)6(9)2-10-11/h2,12H,3-4H2,1H3
InChIKeyHSHSBJOSJMURGU-UHFFFAOYSA-N
MW232.62 g/mol
LogP-0.44
Rot. Bonds3

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

methyl 2-[4-chloro-5-(hydroxymethyl)-6-oxopyridazin-1-yl]acetate (PubChem CID 162727923) has the molecular formula C8H9ClN2O4 and a molecular weight of 232.62 g/mol. Its IUPAC name is methyl 2-[4-chloro-5-(hydroxymethyl)-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-chloro-5-(hydroxymethyl)-6-oxopyridazin-1-yl]acetate
PubChem CID162727923
Molecular FormulaC8H9ClN2O4
Molecular Weight232.62 g/mol
Exact Mass232.03
IUPAC Namemethyl 2-[4-chloro-5-(hydroxymethyl)-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(Cl)c(CO)c1=O
InChIInChI=1S/C8H9ClN2O4/c1-15-7(13)3-11-8(14)5(4-12)6(9)2-10-11/h2,12H,3-4H2,1H3
InChIKeyHSHSBJOSJMURGU-UHFFFAOYSA-N
XLogP-0.44
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.62
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(4-chloro-5-propan-2-ylpyrazol-1-yl)acetate
CID 154882133
methyl 2-[5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxopyridazin-1-yl]acetate
CID 107851333
methyl 2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetate
CID 45490728
methyl 2-[5-chloro-4-(3-ethylpentan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114438187
methyl 2-[5-chloro-4-[3-(ethylamino)propylamino]-6-oxopyridazin-1-yl]acetate
CID 114444116
methyl 2-[4-(but-2-ynylamino)-5-chloro-6-oxopyridazin-1-yl]acetate
CID 114441921
methyl 2-[5-bromo-4-(methylamino)-6-oxopyridazin-1-yl]acetate
CID 114431666
methyl 2-[5-chloro-4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-6-oxopyridazin-1-yl]acetate
CID 114435611
methyl 2-[5-chloro-4-(cyclobutylamino)-6-oxopyridazin-1-yl]acetate
CID 114437032
methyl 2-[5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-6-oxopyridazin-1-yl]acetate
CID 106311103
methyl 2-[5-chloro-4-(1-methylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114442161
methyl 2-[5-chloro-4-(4-hydroxypentan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114441350

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-chloro-5-(hydroxymethyl)-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-chloro-5-(hydroxymethyl)-6-oxopyridazin-1-yl]acetate (CID 162727923) is methyl 2-[4-chloro-5-(hydroxymethyl)-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-chloro-5-(hydroxymethyl)-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-chloro-5-(hydroxymethyl)-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1ncc(Cl)c(CO)c1=O.
What is the InChIKey of methyl 2-[4-chloro-5-(hydroxymethyl)-6-oxopyridazin-1-yl]acetate?
The InChIKey is HSHSBJOSJMURGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O4/c1-15-7(13)3-11-8(14)5(4-12)6(9)2-10-11/h2,12H,3-4H2,1H3.
What are the key properties of methyl 2-[4-chloro-5-(hydroxymethyl)-6-oxopyridazin-1-yl]acetate?
methyl 2-[4-chloro-5-(hydroxymethyl)-6-oxopyridazin-1-yl]acetate has a molecular weight of 232.62 g/mol, XLogP of -0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-chloro-5-(hydroxymethyl)-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 162727923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).