(2,5-dioxopyrrolidin-1-yl) 3-(4-azido-3-iodophenyl)propanoate

C13H11IN4O4 — CID 71336701

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-(4-azido-3-iodophenyl)propanoate
SMILES[N-]=[N+]=Nc1ccc(CCC(=O)ON2C(=O)CCC2=O)cc1I
InChIInChI=1S/C13H11IN4O4/c14-9-7-8(1-3-10(9)16-17-15)2-6-13(21)22-18-11(19)4-5-12(18)20/h1,3,7H,2,4-6H2
InChIKeyIUCGFCHJTNEDAK-UHFFFAOYSA-N
MW414.16 g/mol
LogP2.77
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) 3-(4-azido-3-iodophenyl)propanoate

(2,5-dioxopyrrolidin-1-yl) 3-(4-azido-3-iodophenyl)propanoate (PubChem CID 71336701) has the molecular formula C13H11IN4O4 and a molecular weight of 414.16 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-(4-azido-3-iodophenyl)propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-(4-azido-3-iodophenyl)propanoate
PubChem CID71336701
Molecular FormulaC13H11IN4O4
Molecular Weight414.16 g/mol
Exact Mass413.98
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-(4-azido-3-iodophenyl)propanoate
SMILES[N-]=[N+]=Nc1ccc(CCC(=O)ON2C(=O)CCC2=O)cc1I
InChIInChI=1S/C13H11IN4O4/c14-9-7-8(1-3-10(9)16-17-15)2-6-13(21)22-18-11(19)4-5-12(18)20/h1,3,7H,2,4-6H2
InChIKeyIUCGFCHJTNEDAK-UHFFFAOYSA-N
XLogP2.77
TPSA112.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.16
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) 3-(4-azido-3-iodophenyl)propanoate 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 (2,5-dioxopyrrolidin-1-yl) 3-(4-azido-3-iodophenyl)propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-(4-azido-3-iodophenyl)propanoate (CID 71336701) is (2,5-dioxopyrrolidin-1-yl) 3-(4-azido-3-iodophenyl)propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-(4-azido-3-iodophenyl)propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-(4-azido-3-iodophenyl)propanoate is [N-]=[N+]=Nc1ccc(CCC(=O)ON2C(=O)CCC2=O)cc1I.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-(4-azido-3-iodophenyl)propanoate?
The InChIKey is IUCGFCHJTNEDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN4O4/c14-9-7-8(1-3-10(9)16-17-15)2-6-13(21)22-18-11(19)4-5-12(18)20/h1,3,7H,2,4-6H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-(4-azido-3-iodophenyl)propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-(4-azido-3-iodophenyl)propanoate has a molecular weight of 414.16 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-(4-azido-3-iodophenyl)propanoate is sourced from PubChem (CID 71336701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).