2-amino-3-(3-methyl-6-oxopyridazin-1-yl)propanoic acid

C8H11N3O3 — CID 65441249

IUPAC2-amino-3-(3-methyl-6-oxopyridazin-1-yl)propanoic acid
SMILESCc1ccc(=O)n(CC(N)C(=O)O)n1
InChIInChI=1S/C8H11N3O3/c1-5-2-3-7(12)11(10-5)4-6(9)8(13)14/h2-3,6H,4,9H2,1H3,(H,13,14)
InChIKeyGIBSQJISYBSJAO-UHFFFAOYSA-N
MW197.19 g/mol
LogP-1.04
Rot. Bonds3

About 2-amino-3-(3-methyl-6-oxopyridazin-1-yl)propanoic acid

2-amino-3-(3-methyl-6-oxopyridazin-1-yl)propanoic acid (PubChem CID 65441249) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 2-amino-3-(3-methyl-6-oxopyridazin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-methyl-6-oxopyridazin-1-yl)propanoic acid
PubChem CID65441249
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name2-amino-3-(3-methyl-6-oxopyridazin-1-yl)propanoic acid
SMILESCc1ccc(=O)n(CC(N)C(=O)O)n1
InChIInChI=1S/C8H11N3O3/c1-5-2-3-7(12)11(10-5)4-6(9)8(13)14/h2-3,6H,4,9H2,1H3,(H,13,14)
InChIKeyGIBSQJISYBSJAO-UHFFFAOYSA-N
XLogP-1.04
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-methyl-6-oxopyridazin-1-yl)propanoic acid?
The IUPAC name of 2-amino-3-(3-methyl-6-oxopyridazin-1-yl)propanoic acid (CID 65441249) is 2-amino-3-(3-methyl-6-oxopyridazin-1-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(3-methyl-6-oxopyridazin-1-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(3-methyl-6-oxopyridazin-1-yl)propanoic acid is Cc1ccc(=O)n(CC(N)C(=O)O)n1.
What is the InChIKey of 2-amino-3-(3-methyl-6-oxopyridazin-1-yl)propanoic acid?
The InChIKey is GIBSQJISYBSJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-5-2-3-7(12)11(10-5)4-6(9)8(13)14/h2-3,6H,4,9H2,1H3,(H,13,14).
What are the key properties of 2-amino-3-(3-methyl-6-oxopyridazin-1-yl)propanoic acid?
2-amino-3-(3-methyl-6-oxopyridazin-1-yl)propanoic acid has a molecular weight of 197.19 g/mol, XLogP of -1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-methyl-6-oxopyridazin-1-yl)propanoic acid is sourced from PubChem (CID 65441249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).