2-acetamido-3-(4-methyl-6-oxopyridazin-1-yl)propanoic acid

C10H13N3O4 — CID 106548377

IUPAC2-acetamido-3-(4-methyl-6-oxopyridazin-1-yl)propanoic acid
SMILESCC(=O)NC(Cn1ncc(C)cc1=O)C(=O)O
InChIInChI=1S/C10H13N3O4/c1-6-3-9(15)13(11-4-6)5-8(10(16)17)12-7(2)14/h3-4,8H,5H2,1-2H3,(H,12,14)(H,16,17)
InChIKeyIHZQQEHEMRQCBY-UHFFFAOYSA-N
MW239.23 g/mol
LogP-0.86
Rot. Bonds4

About 2-acetamido-3-(4-methyl-6-oxopyridazin-1-yl)propanoic acid

2-acetamido-3-(4-methyl-6-oxopyridazin-1-yl)propanoic acid (PubChem CID 106548377) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-acetamido-3-(4-methyl-6-oxopyridazin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4-methyl-6-oxopyridazin-1-yl)propanoic acid
PubChem CID106548377
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name2-acetamido-3-(4-methyl-6-oxopyridazin-1-yl)propanoic acid
SMILESCC(=O)NC(Cn1ncc(C)cc1=O)C(=O)O
InChIInChI=1S/C10H13N3O4/c1-6-3-9(15)13(11-4-6)5-8(10(16)17)12-7(2)14/h3-4,8H,5H2,1-2H3,(H,12,14)(H,16,17)
InChIKeyIHZQQEHEMRQCBY-UHFFFAOYSA-N
XLogP-0.86
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(4-methyl-6-oxopyridazin-1-yl)acetate
CID 106548424
2-acetamido-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid
CID 64581304
2-(2-amino-3,3-dimethylbutyl)-5-methylpyridazin-3-one
CID 106548563
2-[(4-methyl-6-oxopyridazin-1-yl)methyl]prop-2-enoic acid
CID 106548460
2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanenitrile
CID 106548689
2-(3-hydroxybutyl)-5-methylpyridazin-3-one
CID 106548855
2-(2-aminopentyl)-5-methylpyridazin-3-one
CID 106548547
2-acetamido-3-(3-methylpyrazol-1-yl)propanoic acid
CID 64582293
(2S)-2-(4-methyl-6-oxopyridazin-1-yl)propanoic acid
CID 107427809
5-methyl-2-[2-(4-methylphenyl)-2-(propylamino)ethyl]pyridazin-3-one
CID 106548507
2-[3-methoxy-3-methyl-2-(methylamino)butyl]-5-methylpyridazin-3-one
CID 114228634
ethyl 2-(4-methyl-6-oxopyridazin-1-yl)acetate
CID 77231410

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-methyl-6-oxopyridazin-1-yl)propanoic acid?
The IUPAC name of 2-acetamido-3-(4-methyl-6-oxopyridazin-1-yl)propanoic acid (CID 106548377) is 2-acetamido-3-(4-methyl-6-oxopyridazin-1-yl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(4-methyl-6-oxopyridazin-1-yl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(4-methyl-6-oxopyridazin-1-yl)propanoic acid is CC(=O)NC(Cn1ncc(C)cc1=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-(4-methyl-6-oxopyridazin-1-yl)propanoic acid?
The InChIKey is IHZQQEHEMRQCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-6-3-9(15)13(11-4-6)5-8(10(16)17)12-7(2)14/h3-4,8H,5H2,1-2H3,(H,12,14)(H,16,17).
What are the key properties of 2-acetamido-3-(4-methyl-6-oxopyridazin-1-yl)propanoic acid?
2-acetamido-3-(4-methyl-6-oxopyridazin-1-yl)propanoic acid has a molecular weight of 239.23 g/mol, XLogP of -0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-methyl-6-oxopyridazin-1-yl)propanoic acid is sourced from PubChem (CID 106548377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).