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

C10H11N3O5 — CID 153446775

IUPAC3-[2-[(5-isocyano-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid
SMILES[C-]#[N+]c1c(OCCOCCC(=O)O)cn[nH]c1=O
InChIInChI=1S/C10H11N3O5/c1-11-9-7(6-12-13-10(9)16)18-5-4-17-3-2-8(14)15/h6H,2-5H2,(H,13,16)(H,14,15)
InChIKeyHCCXUCIYLAFZOT-UHFFFAOYSA-N
MW253.21 g/mol
LogP0.19
Rot. Bonds7

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

3-[2-[(5-isocyano-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid (PubChem CID 153446775) has the molecular formula C10H11N3O5 and a molecular weight of 253.21 g/mol. Its IUPAC name is 3-[2-[(5-isocyano-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[(5-isocyano-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid
PubChem CID153446775
Molecular FormulaC10H11N3O5
Molecular Weight253.21 g/mol
Exact Mass253.07
IUPAC Name3-[2-[(5-isocyano-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid
SMILES[C-]#[N+]c1c(OCCOCCC(=O)O)cn[nH]c1=O
InChIInChI=1S/C10H11N3O5/c1-11-9-7(6-12-13-10(9)16)18-5-4-17-3-2-8(14)15/h6H,2-5H2,(H,13,16)(H,14,15)
InChIKeyHCCXUCIYLAFZOT-UHFFFAOYSA-N
XLogP0.19
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-isocyano-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[(5-isocyano-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid (CID 153446775) is 3-[2-[(5-isocyano-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[(5-isocyano-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[(5-isocyano-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid is [C-]#[N+]c1c(OCCOCCC(=O)O)cn[nH]c1=O.
What is the InChIKey of 3-[2-[(5-isocyano-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid?
The InChIKey is HCCXUCIYLAFZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O5/c1-11-9-7(6-12-13-10(9)16)18-5-4-17-3-2-8(14)15/h6H,2-5H2,(H,13,16)(H,14,15).
What are the key properties of 3-[2-[(5-isocyano-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid?
3-[2-[(5-isocyano-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid has a molecular weight of 253.21 g/mol, XLogP of 0.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-isocyano-6-oxo-1H-pyridazin-4-yl)oxy]ethoxy]propanoic acid is sourced from PubChem (CID 153446775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).