3-[2-[(5-cyano-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid

C10H11N3O5 — CID 146219185

IUPAC3-[2-[(5-cyano-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid
SMILESN#Cc1c(OCCOCCC(=O)O)cn[nH]c1=O
InChIInChI=1S/C10H11N3O5/c11-5-7-8(6-12-13-10(7)16)18-4-3-17-2-1-9(14)15/h6H,1-4H2,(H,13,16)(H,14,15)
InChIKeyATOWSLUKMVMAPX-UHFFFAOYSA-N
MW253.21 g/mol
LogP-0.49
Rot. Bonds7

About 3-[2-[(5-cyano-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid

3-[2-[(5-cyano-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid (PubChem CID 146219185) has the molecular formula C10H11N3O5 and a molecular weight of 253.21 g/mol. Its IUPAC name is 3-[2-[(5-cyano-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[(5-cyano-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid
PubChem CID146219185
Molecular FormulaC10H11N3O5
Molecular Weight253.21 g/mol
Exact Mass253.07
IUPAC Name3-[2-[(5-cyano-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid
SMILESN#Cc1c(OCCOCCC(=O)O)cn[nH]c1=O
InChIInChI=1S/C10H11N3O5/c11-5-7-8(6-12-13-10(7)16)18-4-3-17-2-1-9(14)15/h6H,1-4H2,(H,13,16)(H,14,15)
InChIKeyATOWSLUKMVMAPX-UHFFFAOYSA-N
XLogP-0.49
TPSA125.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoic acid
CID 146218326
3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid
CID 167173379
3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid
CID 167173506
3-[(2R)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoic acid
CID 167173507
3-[2-[(5-methyl-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid
CID 146218577
3-[2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid
CID 146218864
3-[2-[(5-Chloro-6-oxo-1,6-dihydropyridazin-4-yl)oxy]ethoxy]propanoic acid
CID 146218946
3-[2-[(5-isocyano-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid
CID 153446775

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-cyano-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[(5-cyano-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid (CID 146219185) is 3-[2-[(5-cyano-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[(5-cyano-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[(5-cyano-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid is N#Cc1c(OCCOCCC(=O)O)cn[nH]c1=O.
What is the InChIKey of 3-[2-[(5-cyano-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid?
The InChIKey is ATOWSLUKMVMAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O5/c11-5-7-8(6-12-13-10(7)16)18-4-3-17-2-1-9(14)15/h6H,1-4H2,(H,13,16)(H,14,15).
What are the key properties of 3-[2-[(5-cyano-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid?
3-[2-[(5-cyano-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid has a molecular weight of 253.21 g/mol, XLogP of -0.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-cyano-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid is sourced from PubChem (CID 146219185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).