2-(4,5-dichloro-6-oxopyridazin-1-yl)-3-methoxypropanoic acid

C8H8Cl2N2O4 — CID 162727913

IUPAC2-(4,5-dichloro-6-oxopyridazin-1-yl)-3-methoxypropanoic acid
SMILESCOCC(C(=O)O)n1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C8H8Cl2N2O4/c1-16-3-5(8(14)15)12-7(13)6(10)4(9)2-11-12/h2,5H,3H2,1H3,(H,14,15)
InChIKeyGKQGGNQDFFMOPX-UHFFFAOYSA-N
MW267.07 g/mol
LogP0.82
Rot. Bonds4

About 2-(4,5-dichloro-6-oxopyridazin-1-yl)-3-methoxypropanoic acid

2-(4,5-dichloro-6-oxopyridazin-1-yl)-3-methoxypropanoic acid (PubChem CID 162727913) has the molecular formula C8H8Cl2N2O4 and a molecular weight of 267.07 g/mol. Its IUPAC name is 2-(4,5-dichloro-6-oxopyridazin-1-yl)-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-(4,5-dichloro-6-oxopyridazin-1-yl)-3-methoxypropanoic acid
PubChem CID162727913
Molecular FormulaC8H8Cl2N2O4
Molecular Weight267.07 g/mol
Exact Mass265.99
IUPAC Name2-(4,5-dichloro-6-oxopyridazin-1-yl)-3-methoxypropanoic acid
SMILESCOCC(C(=O)O)n1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C8H8Cl2N2O4/c1-16-3-5(8(14)15)12-7(13)6(10)4(9)2-11-12/h2,5H,3H2,1H3,(H,14,15)
InChIKeyGKQGGNQDFFMOPX-UHFFFAOYSA-N
XLogP0.82
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.07
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)propanoate
CID 162727341
ethyl (2R)-2-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)propanoate
CID 175703305
Ethyl 2-(4,5-dichloro-6-oxopyridazin-1-yl)acetate
CID 68431642
2-(4,5-Dichloro-6-oxopyridazin-1-yl)propanoic acid
CID 162727264
2-(4,5-Dichloro-6-oxopyridazin-1-yl)butanoic acid
CID 162727392
methyl (2R)-2-(4,5-dichloro-6-oxopyridazin-1-yl)propanoate
CID 162727491
(2R)-2-(4,5-dichloro-6-oxopyridazin-1-yl)propanoic acid
CID 162727494
Methyl 2-(4,5-dichloro-6-oxopyridazin-1-yl)-3-methoxypropanoate
CID 162727507
(2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)propanoic acid
CID 162727573
Ethyl 2-(4,5-dichloro-6-oxopyridazin-1-yl)propanoate
CID 162727776
methyl (2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)propanoate
CID 162727914
Ethyl 2-(4,5-dichloro-6-oxopyridazin-1-yl)butanoate
CID 162727989

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichloro-6-oxopyridazin-1-yl)-3-methoxypropanoic acid?
The IUPAC name of 2-(4,5-dichloro-6-oxopyridazin-1-yl)-3-methoxypropanoic acid (CID 162727913) is 2-(4,5-dichloro-6-oxopyridazin-1-yl)-3-methoxypropanoic acid.
What is the SMILES notation for 2-(4,5-dichloro-6-oxopyridazin-1-yl)-3-methoxypropanoic acid?
The canonical SMILES for 2-(4,5-dichloro-6-oxopyridazin-1-yl)-3-methoxypropanoic acid is COCC(C(=O)O)n1ncc(Cl)c(Cl)c1=O.
What is the InChIKey of 2-(4,5-dichloro-6-oxopyridazin-1-yl)-3-methoxypropanoic acid?
The InChIKey is GKQGGNQDFFMOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N2O4/c1-16-3-5(8(14)15)12-7(13)6(10)4(9)2-11-12/h2,5H,3H2,1H3,(H,14,15).
What are the key properties of 2-(4,5-dichloro-6-oxopyridazin-1-yl)-3-methoxypropanoic acid?
2-(4,5-dichloro-6-oxopyridazin-1-yl)-3-methoxypropanoic acid has a molecular weight of 267.07 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dichloro-6-oxopyridazin-1-yl)-3-methoxypropanoic acid is sourced from PubChem (CID 162727913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).