2-[(1-methylpyridazin-1-ium-4-carbonyl)amino]propanoic acid

C9H12N3O3+ — CID 154674181

IUPAC2-[(1-methylpyridazin-1-ium-4-carbonyl)amino]propanoic acid
SMILESCC(NC(=O)c1cc[n+](C)nc1)C(=O)O
InChIInChI=1S/C9H11N3O3/c1-6(9(14)15)11-8(13)7-3-4-12(2)10-5-7/h3-6H,1-2H3,(H-,11,13,14,15)/p+1
InChIKeyBXLPJJIDYFQSPW-UHFFFAOYSA-O
MW210.21 g/mol
LogP-0.89
Rot. Bonds3

About 2-[(1-methylpyridazin-1-ium-4-carbonyl)amino]propanoic acid

2-[(1-methylpyridazin-1-ium-4-carbonyl)amino]propanoic acid (PubChem CID 154674181) has the molecular formula C9H12N3O3+ and a molecular weight of 210.21 g/mol. Its IUPAC name is 2-[(1-methylpyridazin-1-ium-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(1-methylpyridazin-1-ium-4-carbonyl)amino]propanoic acid
PubChem CID154674181
Molecular FormulaC9H12N3O3+
Molecular Weight210.21 g/mol
Exact Mass210.09
IUPAC Name2-[(1-methylpyridazin-1-ium-4-carbonyl)amino]propanoic acid
SMILESCC(NC(=O)c1cc[n+](C)nc1)C(=O)O
InChIInChI=1S/C9H11N3O3/c1-6(9(14)15)11-8(13)7-3-4-12(2)10-5-7/h3-6H,1-2H3,(H-,11,13,14,15)/p+1
InChIKeyBXLPJJIDYFQSPW-UHFFFAOYSA-O
XLogP-0.89
TPSA83.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[(1-methylpyridazin-1-ium-4-carbonyl)amino]propanoic acid?
The IUPAC name of 2-[(1-methylpyridazin-1-ium-4-carbonyl)amino]propanoic acid (CID 154674181) is 2-[(1-methylpyridazin-1-ium-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[(1-methylpyridazin-1-ium-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-[(1-methylpyridazin-1-ium-4-carbonyl)amino]propanoic acid is CC(NC(=O)c1cc[n+](C)nc1)C(=O)O.
What is the InChIKey of 2-[(1-methylpyridazin-1-ium-4-carbonyl)amino]propanoic acid?
The InChIKey is BXLPJJIDYFQSPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11N3O3/c1-6(9(14)15)11-8(13)7-3-4-12(2)10-5-7/h3-6H,1-2H3,(H-,11,13,14,15)/p+1.
What are the key properties of 2-[(1-methylpyridazin-1-ium-4-carbonyl)amino]propanoic acid?
2-[(1-methylpyridazin-1-ium-4-carbonyl)amino]propanoic acid has a molecular weight of 210.21 g/mol, XLogP of -0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyridazin-1-ium-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 154674181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).