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

C14H15N4O4+ — CID 154674519

IUPAC3-[4-[1-(2-amino-2-oxoethyl)-2-oxo-4-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid
SMILESNC(=O)Cn1ccc(-c2cc[n+](CCC(=O)O)nc2)cc1=O
InChIInChI=1S/C14H14N4O4/c15-12(19)9-17-4-1-10(7-13(17)20)11-2-5-18(16-8-11)6-3-14(21)22/h1-2,4-5,7-8H,3,6,9H2,(H2-,15,19,21,22)/p+1
InChIKeyMKDBKHBRFQLHOY-UHFFFAOYSA-O
MW303.30 g/mol
LogP-0.84
Rot. Bonds6

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

3-[4-[1-(2-amino-2-oxoethyl)-2-oxo-4-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid (PubChem CID 154674519) has the molecular formula C14H15N4O4+ and a molecular weight of 303.30 g/mol. Its IUPAC name is 3-[4-[1-(2-amino-2-oxoethyl)-2-oxo-4-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[1-(2-amino-2-oxoethyl)-2-oxo-4-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid
PubChem CID154674519
Molecular FormulaC14H15N4O4+
Molecular Weight303.30 g/mol
Exact Mass303.11
IUPAC Name3-[4-[1-(2-amino-2-oxoethyl)-2-oxo-4-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid
SMILESNC(=O)Cn1ccc(-c2cc[n+](CCC(=O)O)nc2)cc1=O
InChIInChI=1S/C14H14N4O4/c15-12(19)9-17-4-1-10(7-13(17)20)11-2-5-18(16-8-11)6-3-14(21)22/h1-2,4-5,7-8H,3,6,9H2,(H2-,15,19,21,22)/p+1
InChIKeyMKDBKHBRFQLHOY-UHFFFAOYSA-O
XLogP-0.84
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(2-amino-2-oxoethyl)-2-oxo-4-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid?
The IUPAC name of 3-[4-[1-(2-amino-2-oxoethyl)-2-oxo-4-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid (CID 154674519) is 3-[4-[1-(2-amino-2-oxoethyl)-2-oxo-4-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[1-(2-amino-2-oxoethyl)-2-oxo-4-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[1-(2-amino-2-oxoethyl)-2-oxo-4-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid is NC(=O)Cn1ccc(-c2cc[n+](CCC(=O)O)nc2)cc1=O.
What is the InChIKey of 3-[4-[1-(2-amino-2-oxoethyl)-2-oxo-4-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid?
The InChIKey is MKDBKHBRFQLHOY-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H14N4O4/c15-12(19)9-17-4-1-10(7-13(17)20)11-2-5-18(16-8-11)6-3-14(21)22/h1-2,4-5,7-8H,3,6,9H2,(H2-,15,19,21,22)/p+1.
What are the key properties of 3-[4-[1-(2-amino-2-oxoethyl)-2-oxo-4-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid?
3-[4-[1-(2-amino-2-oxoethyl)-2-oxo-4-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid has a molecular weight of 303.30 g/mol, XLogP of -0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(2-amino-2-oxoethyl)-2-oxo-4-pyridinyl]pyridazin-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 154674519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).