3-[3-[(2,5-dioxopyrrol-1-yl)methyl]-2,5-dioxopyrrol-1-yl]propanoic acid

C12H10N2O6 — CID 20977533

IUPAC3-[3-[(2,5-dioxopyrrol-1-yl)methyl]-2,5-dioxopyrrol-1-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)C=C(CN2C(=O)C=CC2=O)C1=O
InChIInChI=1S/C12H10N2O6/c15-8-1-2-9(16)14(8)6-7-5-10(17)13(12(7)20)4-3-11(18)19/h1-2,5H,3-4,6H2,(H,18,19)
InChIKeyHIFVHIKQRNBOBP-UHFFFAOYSA-N
MW278.22 g/mol
LogP-1.32
Rot. Bonds5

About 3-[3-[(2,5-dioxopyrrol-1-yl)methyl]-2,5-dioxopyrrol-1-yl]propanoic acid

3-[3-[(2,5-dioxopyrrol-1-yl)methyl]-2,5-dioxopyrrol-1-yl]propanoic acid (PubChem CID 20977533) has the molecular formula C12H10N2O6 and a molecular weight of 278.22 g/mol. Its IUPAC name is 3-[3-[(2,5-dioxopyrrol-1-yl)methyl]-2,5-dioxopyrrol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(2,5-dioxopyrrol-1-yl)methyl]-2,5-dioxopyrrol-1-yl]propanoic acid
PubChem CID20977533
Molecular FormulaC12H10N2O6
Molecular Weight278.22 g/mol
Exact Mass278.05
IUPAC Name3-[3-[(2,5-dioxopyrrol-1-yl)methyl]-2,5-dioxopyrrol-1-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)C=C(CN2C(=O)C=CC2=O)C1=O
InChIInChI=1S/C12H10N2O6/c15-8-1-2-9(16)14(8)6-7-5-10(17)13(12(7)20)4-3-11(18)19/h1-2,5H,3-4,6H2,(H,18,19)
InChIKeyHIFVHIKQRNBOBP-UHFFFAOYSA-N
XLogP-1.32
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 5-1.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[3-[(2,5-dioxopyrrol-1-yl)methyl]-2,5-dioxopyrrol-1-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 3-[3-[(2,5-dioxopyrrol-1-yl)methyl]-2,5-dioxopyrrol-1-yl]propanoic acid?
The IUPAC name of 3-[3-[(2,5-dioxopyrrol-1-yl)methyl]-2,5-dioxopyrrol-1-yl]propanoic acid (CID 20977533) is 3-[3-[(2,5-dioxopyrrol-1-yl)methyl]-2,5-dioxopyrrol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(2,5-dioxopyrrol-1-yl)methyl]-2,5-dioxopyrrol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[(2,5-dioxopyrrol-1-yl)methyl]-2,5-dioxopyrrol-1-yl]propanoic acid is O=C(O)CCN1C(=O)C=C(CN2C(=O)C=CC2=O)C1=O.
What is the InChIKey of 3-[3-[(2,5-dioxopyrrol-1-yl)methyl]-2,5-dioxopyrrol-1-yl]propanoic acid?
The InChIKey is HIFVHIKQRNBOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O6/c15-8-1-2-9(16)14(8)6-7-5-10(17)13(12(7)20)4-3-11(18)19/h1-2,5H,3-4,6H2,(H,18,19).
What are the key properties of 3-[3-[(2,5-dioxopyrrol-1-yl)methyl]-2,5-dioxopyrrol-1-yl]propanoic acid?
3-[3-[(2,5-dioxopyrrol-1-yl)methyl]-2,5-dioxopyrrol-1-yl]propanoic acid has a molecular weight of 278.22 g/mol, XLogP of -1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2,5-dioxopyrrol-1-yl)methyl]-2,5-dioxopyrrol-1-yl]propanoic acid is sourced from PubChem (CID 20977533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).