2-(5-diazo-4-oxopentyl)isoindole-1,3-dione

C13H11N3O3 — CID 658675

IUPAC2-(5-diazo-4-oxopentyl)isoindole-1,3-dione
SMILES[N-]=[N+]=CC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H11N3O3/c14-15-8-9(17)4-3-7-16-12(18)10-5-1-2-6-11(10)13(16)19/h1-2,5-6,8H,3-4,7H2
InChIKeyNRJBMDKQGZKIEY-UHFFFAOYSA-N
MW257.25 g/mol
LogP0.93
Rot. Bonds5

About 2-(5-diazo-4-oxopentyl)isoindole-1,3-dione

2-(5-diazo-4-oxopentyl)isoindole-1,3-dione (PubChem CID 658675) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-(5-diazo-4-oxopentyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(5-diazo-4-oxopentyl)isoindole-1,3-dione
PubChem CID658675
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name2-(5-diazo-4-oxopentyl)isoindole-1,3-dione
SMILES[N-]=[N+]=CC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H11N3O3/c14-15-8-9(17)4-3-7-16-12(18)10-5-1-2-6-11(10)13(16)19/h1-2,5-6,8H,3-4,7H2
InChIKeyNRJBMDKQGZKIEY-UHFFFAOYSA-N
XLogP0.93
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-diazo-4-oxopentyl)isoindole-1,3-dione?
The IUPAC name of 2-(5-diazo-4-oxopentyl)isoindole-1,3-dione (CID 658675) is 2-(5-diazo-4-oxopentyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(5-diazo-4-oxopentyl)isoindole-1,3-dione?
The canonical SMILES for 2-(5-diazo-4-oxopentyl)isoindole-1,3-dione is [N-]=[N+]=CC(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(5-diazo-4-oxopentyl)isoindole-1,3-dione?
The InChIKey is NRJBMDKQGZKIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c14-15-8-9(17)4-3-7-16-12(18)10-5-1-2-6-11(10)13(16)19/h1-2,5-6,8H,3-4,7H2.
What are the key properties of 2-(5-diazo-4-oxopentyl)isoindole-1,3-dione?
2-(5-diazo-4-oxopentyl)isoindole-1,3-dione has a molecular weight of 257.25 g/mol, XLogP of 0.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-diazo-4-oxopentyl)isoindole-1,3-dione is sourced from PubChem (CID 658675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).