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

C8H8Cl2N2O3 — CID 162727392

IUPAC2-(4,5-dichloro-6-oxopyridazin-1-yl)butanoic acid
SMILESCCC(C(=O)O)n1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C8H8Cl2N2O3/c1-2-5(8(14)15)12-7(13)6(10)4(9)3-11-12/h3,5H,2H2,1H3,(H,14,15)
InChIKeyRFQGPXJGSBEGCQ-UHFFFAOYSA-N
MW251.07 g/mol
LogP1.59
Rot. Bonds3

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

2-(4,5-dichloro-6-oxopyridazin-1-yl)butanoic acid (PubChem CID 162727392) has the molecular formula C8H8Cl2N2O3 and a molecular weight of 251.07 g/mol. Its IUPAC name is 2-(4,5-dichloro-6-oxopyridazin-1-yl)butanoic acid.

Molecular Properties

Compound Name2-(4,5-dichloro-6-oxopyridazin-1-yl)butanoic acid
PubChem CID162727392
Molecular FormulaC8H8Cl2N2O3
Molecular Weight251.07 g/mol
Exact Mass249.99
IUPAC Name2-(4,5-dichloro-6-oxopyridazin-1-yl)butanoic acid
SMILESCCC(C(=O)O)n1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C8H8Cl2N2O3/c1-2-5(8(14)15)12-7(13)6(10)4(9)3-11-12/h3,5H,2H2,1H3,(H,14,15)
InChIKeyRFQGPXJGSBEGCQ-UHFFFAOYSA-N
XLogP1.59
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.07
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-Chloro-4-fluoro-6-oxopyridazin-1-yl)butanedioic acid
CID 70450108
3-(5-Chloro-4-fluoro-6-oxopyridazin-1-yl)butanoic acid
CID 70450782
2-(4,5-Dichloro-3-fluoro-6-oxopyridazin-1-yl)propanoic acid
CID 162727574
2-(4,5-Dichloro-6-oxo-1,6-dihydropyridazin-1-yl)acetic acid
CID 13881557
2-(4,5-Dichloro-6-oxopyridazin-1-yl)pentanedioic acid
CID 20397557
2-(4,5-Dichloro-6-oxopyridazin-1-yl)propanoic acid
CID 162727264
2-(5-Chloro-4-methylsulfanyl-6-oxopyridazin-1-yl)propanoic acid
CID 162727318
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
(2S)-2-(4,5-dichloro-6-oxopyridazin-1-yl)propanoic acid
CID 162727573
2-(4-Chloro-5-methyl-6-oxopyridazin-1-yl)propanoic acid
CID 162727654
2-(4,5-Dichloro-6-oxopyridazin-1-yl)-3-methoxypropanoic acid
CID 162727913

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichloro-6-oxopyridazin-1-yl)butanoic acid?
The IUPAC name of 2-(4,5-dichloro-6-oxopyridazin-1-yl)butanoic acid (CID 162727392) is 2-(4,5-dichloro-6-oxopyridazin-1-yl)butanoic acid.
What is the SMILES notation for 2-(4,5-dichloro-6-oxopyridazin-1-yl)butanoic acid?
The canonical SMILES for 2-(4,5-dichloro-6-oxopyridazin-1-yl)butanoic acid is CCC(C(=O)O)n1ncc(Cl)c(Cl)c1=O.
What is the InChIKey of 2-(4,5-dichloro-6-oxopyridazin-1-yl)butanoic acid?
The InChIKey is RFQGPXJGSBEGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N2O3/c1-2-5(8(14)15)12-7(13)6(10)4(9)3-11-12/h3,5H,2H2,1H3,(H,14,15).
What are the key properties of 2-(4,5-dichloro-6-oxopyridazin-1-yl)butanoic acid?
2-(4,5-dichloro-6-oxopyridazin-1-yl)butanoic acid has a molecular weight of 251.07 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dichloro-6-oxopyridazin-1-yl)butanoic acid is sourced from PubChem (CID 162727392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).