2,2-dimethyl-3-oxo-3-[(6-oxo-1H-pyridazin-3-yl)amino]propanoic acid

C9H11N3O4 — CID 116787450

IUPAC2,2-dimethyl-3-oxo-3-[(6-oxo-1H-pyridazin-3-yl)amino]propanoic acid
SMILESCC(C)(C(=O)O)C(=O)Nc1ccc(=O)[nH]n1
InChIInChI=1S/C9H11N3O4/c1-9(2,8(15)16)7(14)10-5-3-4-6(13)12-11-5/h3-4H,1-2H3,(H,12,13)(H,15,16)(H,10,11,14)
InChIKeyJKBGDHMVHDOSTK-UHFFFAOYSA-N
MW225.20 g/mol
LogP-0.18
Rot. Bonds3

About 2,2-dimethyl-3-oxo-3-[(6-oxo-1H-pyridazin-3-yl)amino]propanoic acid

2,2-dimethyl-3-oxo-3-[(6-oxo-1H-pyridazin-3-yl)amino]propanoic acid (PubChem CID 116787450) has the molecular formula C9H11N3O4 and a molecular weight of 225.20 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxo-3-[(6-oxo-1H-pyridazin-3-yl)amino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-oxo-3-[(6-oxo-1H-pyridazin-3-yl)amino]propanoic acid
PubChem CID116787450
Molecular FormulaC9H11N3O4
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Name2,2-dimethyl-3-oxo-3-[(6-oxo-1H-pyridazin-3-yl)amino]propanoic acid
SMILESCC(C)(C(=O)O)C(=O)Nc1ccc(=O)[nH]n1
InChIInChI=1S/C9H11N3O4/c1-9(2,8(15)16)7(14)10-5-3-4-6(13)12-11-5/h3-4H,1-2H3,(H,12,13)(H,15,16)(H,10,11,14)
InChIKeyJKBGDHMVHDOSTK-UHFFFAOYSA-N
XLogP-0.18
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-oxo-3-[(6-oxo-1H-pyridazin-3-yl)amino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-oxo-3-[(6-oxo-1H-pyridazin-3-yl)amino]propanoic acid (CID 116787450) is 2,2-dimethyl-3-oxo-3-[(6-oxo-1H-pyridazin-3-yl)amino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-oxo-3-[(6-oxo-1H-pyridazin-3-yl)amino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-oxo-3-[(6-oxo-1H-pyridazin-3-yl)amino]propanoic acid is CC(C)(C(=O)O)C(=O)Nc1ccc(=O)[nH]n1.
What is the InChIKey of 2,2-dimethyl-3-oxo-3-[(6-oxo-1H-pyridazin-3-yl)amino]propanoic acid?
The InChIKey is JKBGDHMVHDOSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4/c1-9(2,8(15)16)7(14)10-5-3-4-6(13)12-11-5/h3-4H,1-2H3,(H,12,13)(H,15,16)(H,10,11,14).
What are the key properties of 2,2-dimethyl-3-oxo-3-[(6-oxo-1H-pyridazin-3-yl)amino]propanoic acid?
2,2-dimethyl-3-oxo-3-[(6-oxo-1H-pyridazin-3-yl)amino]propanoic acid has a molecular weight of 225.20 g/mol, XLogP of -0.18, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-oxo-3-[(6-oxo-1H-pyridazin-3-yl)amino]propanoic acid is sourced from PubChem (CID 116787450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).