5-nitroisoindole-1,3-dione

C8H4N2O4 — CID 6969

IUPAC5-nitroisoindole-1,3-dione
SMILESO=C1NC(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C8H4N2O4/c11-7-5-2-1-4(10(13)14)3-6(5)8(12)9-7/h1-3H,(H,9,11,12)
InChIKeyANYWGXDASKQYAD-UHFFFAOYSA-N
MW192.13 g/mol
LogP0.48
Rot. Bonds1

About 5-nitroisoindole-1,3-dione

5-nitroisoindole-1,3-dione (PubChem CID 6969) has the molecular formula C8H4N2O4 and a molecular weight of 192.13 g/mol. Its IUPAC name is 5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name5-nitroisoindole-1,3-dione
PubChem CID6969
Molecular FormulaC8H4N2O4
Molecular Weight192.13 g/mol
Exact Mass192.02
IUPAC Name5-nitroisoindole-1,3-dione
SMILESO=C1NC(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C8H4N2O4/c11-7-5-2-1-4(10(13)14)3-6(5)8(12)9-7/h1-3H,(H,9,11,12)
InChIKeyANYWGXDASKQYAD-UHFFFAOYSA-N
XLogP0.48
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.13
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-nitroisoindole-1,3-dione 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 5-nitroisoindole-1,3-dione?
The IUPAC name of 5-nitroisoindole-1,3-dione (CID 6969) is 5-nitroisoindole-1,3-dione.
What is the SMILES notation for 5-nitroisoindole-1,3-dione?
The canonical SMILES for 5-nitroisoindole-1,3-dione is O=C1NC(=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 5-nitroisoindole-1,3-dione?
The InChIKey is ANYWGXDASKQYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O4/c11-7-5-2-1-4(10(13)14)3-6(5)8(12)9-7/h1-3H,(H,9,11,12).
What are the key properties of 5-nitroisoindole-1,3-dione?
5-nitroisoindole-1,3-dione has a molecular weight of 192.13 g/mol, XLogP of 0.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitroisoindole-1,3-dione is sourced from PubChem (CID 6969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).