2-acetamido-3-(3,6-dioxo-1H-pyridazin-2-yl)propanoic acid

C9H11N3O5 — CID 64583489

IUPAC2-acetamido-3-(3,6-dioxo-1H-pyridazin-2-yl)propanoic acid
SMILESCC(=O)NC(Cn1[nH]c(=O)ccc1=O)C(=O)O
InChIInChI=1S/C9H11N3O5/c1-5(13)10-6(9(16)17)4-12-8(15)3-2-7(14)11-12/h2-3,6H,4H2,1H3,(H,10,13)(H,11,14)(H,16,17)
InChIKeyOZQAASVSRCURLD-UHFFFAOYSA-N
MW241.20 g/mol
LogP-1.87
Rot. Bonds4

About 2-acetamido-3-(3,6-dioxo-1H-pyridazin-2-yl)propanoic acid

2-acetamido-3-(3,6-dioxo-1H-pyridazin-2-yl)propanoic acid (PubChem CID 64583489) has the molecular formula C9H11N3O5 and a molecular weight of 241.20 g/mol. Its IUPAC name is 2-acetamido-3-(3,6-dioxo-1H-pyridazin-2-yl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(3,6-dioxo-1H-pyridazin-2-yl)propanoic acid
PubChem CID64583489
Molecular FormulaC9H11N3O5
Molecular Weight241.20 g/mol
Exact Mass241.07
IUPAC Name2-acetamido-3-(3,6-dioxo-1H-pyridazin-2-yl)propanoic acid
SMILESCC(=O)NC(Cn1[nH]c(=O)ccc1=O)C(=O)O
InChIInChI=1S/C9H11N3O5/c1-5(13)10-6(9(16)17)4-12-8(15)3-2-7(14)11-12/h2-3,6H,4H2,1H3,(H,10,13)(H,11,14)(H,16,17)
InChIKeyOZQAASVSRCURLD-UHFFFAOYSA-N
XLogP-1.87
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 5-1.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Antibiotic A 19009
CID 6439822
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788579
2-(2,5-Dioxopyrrol-1-yl)-3-(methylamino)propanoic acid
CID 138578026
2-(2,5-Dioxopyrrol-1-yl)-3-(propan-2-ylamino)propanoic acid
CID 139538220
(Z)-4-[[1-carboxy-2-(methylamino)ethyl]amino]-4-oxobut-2-enoic acid
CID 142287118
2-(Carboxymethylamino)-3-(prop-2-enoylamino)propanoic acid
CID 149613014
(Z)-4-[[(1S)-1-carboxy-2-(methylamino)ethyl]amino]-4-oxobut-2-enoic acid
CID 155442712
2-(2,5-Dioxopyrrol-1-yl)-3-(propan-2-ylamino)propanoic acid;ethane
CID 155689431
2-(2,5-Dioxopyrrol-1-yl)-3-(ethylamino)propanoic acid
CID 166726496
2-(2,5-Dioxopyrrol-1-yl)-3-(propylamino)propanoic acid
CID 166923508
3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]-2-(2-aminopropanoylamino)propanoic acid
CID 10401013
2-(3,6-Dioxo-3,6-dihydropyridazin-1(2H)-yl)propanoic acid
CID 16787150

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(3,6-dioxo-1H-pyridazin-2-yl)propanoic acid?
The IUPAC name of 2-acetamido-3-(3,6-dioxo-1H-pyridazin-2-yl)propanoic acid (CID 64583489) is 2-acetamido-3-(3,6-dioxo-1H-pyridazin-2-yl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(3,6-dioxo-1H-pyridazin-2-yl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(3,6-dioxo-1H-pyridazin-2-yl)propanoic acid is CC(=O)NC(Cn1[nH]c(=O)ccc1=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-(3,6-dioxo-1H-pyridazin-2-yl)propanoic acid?
The InChIKey is OZQAASVSRCURLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O5/c1-5(13)10-6(9(16)17)4-12-8(15)3-2-7(14)11-12/h2-3,6H,4H2,1H3,(H,10,13)(H,11,14)(H,16,17).
What are the key properties of 2-acetamido-3-(3,6-dioxo-1H-pyridazin-2-yl)propanoic acid?
2-acetamido-3-(3,6-dioxo-1H-pyridazin-2-yl)propanoic acid has a molecular weight of 241.20 g/mol, XLogP of -1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(3,6-dioxo-1H-pyridazin-2-yl)propanoic acid is sourced from PubChem (CID 64583489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).