3-[4-(1-ethyl-2-oxo-3-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid

C14H16N3O3+ — CID 154674571

IUPAC3-[4-(1-ethyl-2-oxo-3-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid
SMILESCCn1cccc(-c2cc[n+](CCC(=O)O)nc2)c1=O
InChIInChI=1S/C14H15N3O3/c1-2-16-7-3-4-12(14(16)20)11-5-8-17(15-10-11)9-6-13(18)19/h3-5,7-8,10H,2,6,9H2,1H3/p+1
InChIKeyYMDZOEYBNMIUBA-UHFFFAOYSA-O
MW274.30 g/mol
LogP0.69
Rot. Bonds5

About 3-[4-(1-ethyl-2-oxo-3-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid

3-[4-(1-ethyl-2-oxo-3-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid (PubChem CID 154674571) has the molecular formula C14H16N3O3+ and a molecular weight of 274.30 g/mol. Its IUPAC name is 3-[4-(1-ethyl-2-oxo-3-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1-ethyl-2-oxo-3-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid
PubChem CID154674571
Molecular FormulaC14H16N3O3+
Molecular Weight274.30 g/mol
Exact Mass274.12
IUPAC Name3-[4-(1-ethyl-2-oxo-3-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid
SMILESCCn1cccc(-c2cc[n+](CCC(=O)O)nc2)c1=O
InChIInChI=1S/C14H15N3O3/c1-2-16-7-3-4-12(14(16)20)11-5-8-17(15-10-11)9-6-13(18)19/h3-5,7-8,10H,2,6,9H2,1H3/p+1
InChIKeyYMDZOEYBNMIUBA-UHFFFAOYSA-O
XLogP0.69
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-ethyl-2-oxo-3-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid?
The IUPAC name of 3-[4-(1-ethyl-2-oxo-3-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid (CID 154674571) is 3-[4-(1-ethyl-2-oxo-3-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(1-ethyl-2-oxo-3-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(1-ethyl-2-oxo-3-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid is CCn1cccc(-c2cc[n+](CCC(=O)O)nc2)c1=O.
What is the InChIKey of 3-[4-(1-ethyl-2-oxo-3-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid?
The InChIKey is YMDZOEYBNMIUBA-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H15N3O3/c1-2-16-7-3-4-12(14(16)20)11-5-8-17(15-10-11)9-6-13(18)19/h3-5,7-8,10H,2,6,9H2,1H3/p+1.
What are the key properties of 3-[4-(1-ethyl-2-oxo-3-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid?
3-[4-(1-ethyl-2-oxo-3-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid has a molecular weight of 274.30 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-ethyl-2-oxo-3-pyridinyl)pyridazin-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 154674571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).