2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]azetidin-3-yl]propanoic acid

C12H15N3O5 — CID 116680968

IUPAC2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)Cn2[nH]c(=O)ccc2=O)C1
InChIInChI=1S/C12H15N3O5/c1-7(12(19)20)8-4-14(5-8)11(18)6-15-10(17)3-2-9(16)13-15/h2-3,7-8H,4-6H2,1H3,(H,13,16)(H,19,20)
InChIKeySZNMDDAZLLNOJI-UHFFFAOYSA-N
MW281.27 g/mol
LogP-1.28
Rot. Bonds4

About 2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]azetidin-3-yl]propanoic acid

2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]azetidin-3-yl]propanoic acid (PubChem CID 116680968) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]azetidin-3-yl]propanoic acid
PubChem CID116680968
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)Cn2[nH]c(=O)ccc2=O)C1
InChIInChI=1S/C12H15N3O5/c1-7(12(19)20)8-4-14(5-8)11(18)6-15-10(17)3-2-9(16)13-15/h2-3,7-8H,4-6H2,1H3,(H,13,16)(H,19,20)
InChIKeySZNMDDAZLLNOJI-UHFFFAOYSA-N
XLogP-1.28
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]azetidin-3-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]azetidin-3-yl]propanoic acid (CID 116680968) is 2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(C(=O)Cn2[nH]c(=O)ccc2=O)C1.
What is the InChIKey of 2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]azetidin-3-yl]propanoic acid?
The InChIKey is SZNMDDAZLLNOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-7(12(19)20)8-4-14(5-8)11(18)6-15-10(17)3-2-9(16)13-15/h2-3,7-8H,4-6H2,1H3,(H,13,16)(H,19,20).
What are the key properties of 2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]azetidin-3-yl]propanoic acid?
2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]azetidin-3-yl]propanoic acid has a molecular weight of 281.27 g/mol, XLogP of -1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116680968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).