5-(3-nitrobenzoyl)isoindole-1,3-dione

C15H8N2O5 — CID 2254521

IUPAC5-(3-nitrobenzoyl)isoindole-1,3-dione
SMILESO=C(c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C15H8N2O5/c18-13(8-2-1-3-10(6-8)17(21)22)9-4-5-11-12(7-9)15(20)16-14(11)19/h1-7H,(H,16,19,20)
InChIKeyKUHXKQLGVUDBKC-UHFFFAOYSA-N
MW296.24 g/mol
LogP1.71
Rot. Bonds3

About 5-(3-nitrobenzoyl)isoindole-1,3-dione

5-(3-nitrobenzoyl)isoindole-1,3-dione (PubChem CID 2254521) has the molecular formula C15H8N2O5 and a molecular weight of 296.24 g/mol. Its IUPAC name is 5-(3-nitrobenzoyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(3-nitrobenzoyl)isoindole-1,3-dione
PubChem CID2254521
Molecular FormulaC15H8N2O5
Molecular Weight296.24 g/mol
Exact Mass296.04
IUPAC Name5-(3-nitrobenzoyl)isoindole-1,3-dione
SMILESO=C(c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C15H8N2O5/c18-13(8-2-1-3-10(6-8)17(21)22)9-4-5-11-12(7-9)15(20)16-14(11)19/h1-7H,(H,16,19,20)
InChIKeyKUHXKQLGVUDBKC-UHFFFAOYSA-N
XLogP1.71
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-nitrobenzoyl)isoindole-1,3-dione?
The IUPAC name of 5-(3-nitrobenzoyl)isoindole-1,3-dione (CID 2254521) is 5-(3-nitrobenzoyl)isoindole-1,3-dione.
What is the SMILES notation for 5-(3-nitrobenzoyl)isoindole-1,3-dione?
The canonical SMILES for 5-(3-nitrobenzoyl)isoindole-1,3-dione is O=C(c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)C(=O)NC2=O.
What is the InChIKey of 5-(3-nitrobenzoyl)isoindole-1,3-dione?
The InChIKey is KUHXKQLGVUDBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N2O5/c18-13(8-2-1-3-10(6-8)17(21)22)9-4-5-11-12(7-9)15(20)16-14(11)19/h1-7H,(H,16,19,20).
What are the key properties of 5-(3-nitrobenzoyl)isoindole-1,3-dione?
5-(3-nitrobenzoyl)isoindole-1,3-dione has a molecular weight of 296.24 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-nitrobenzoyl)isoindole-1,3-dione is sourced from PubChem (CID 2254521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).