4-nitroisoindole-1,3-dione

C8H4N2O4 — CID 11779

IUPAC4-nitroisoindole-1,3-dione
SMILESO=C1NC(=O)c2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C8H4N2O4/c11-7-4-2-1-3-5(10(13)14)6(4)8(12)9-7/h1-3H,(H,9,11,12)
InChIKeyBONIIQYTWOPUQI-UHFFFAOYSA-N
MW192.13 g/mol
LogP0.48
Rot. Bonds1

About 4-nitroisoindole-1,3-dione

4-nitroisoindole-1,3-dione (PubChem CID 11779) has the molecular formula C8H4N2O4 and a molecular weight of 192.13 g/mol. Its IUPAC name is 4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name4-nitroisoindole-1,3-dione
PubChem CID11779
Molecular FormulaC8H4N2O4
Molecular Weight192.13 g/mol
Exact Mass192.02
IUPAC Name4-nitroisoindole-1,3-dione
SMILESO=C1NC(=O)c2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C8H4N2O4/c11-7-4-2-1-3-5(10(13)14)6(4)8(12)9-7/h1-3H,(H,9,11,12)
InChIKeyBONIIQYTWOPUQI-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'}

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Related Compounds

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CID 21631
4-chloro-7-nitroisoindole-1,3-dione
CID 86197598
(3Z)-3-[(1-methylpyridin-1-ium-2-yl)methylidene]-4-nitroisoindol-1-one iodide
CID 21241024
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3-(2,3-dinitrophenyl)pyrrole-2,5-dione
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4-(5-methoxy-2-nitrophenyl)-7-(2-nitrophenyl)isoindole-1,3-dione
CID 14699120
hydrazine;4-hydroxyisoindole-1,3-dione
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11-nitrobenzo[a]phenalen-7-one
CID 11821842
1,8-dinitroanthracene-9,10-dione;ethanol
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CID 106694913

Frequently Asked Questions

What is the IUPAC name of 4-nitroisoindole-1,3-dione?
The IUPAC name of 4-nitroisoindole-1,3-dione (CID 11779) is 4-nitroisoindole-1,3-dione.
What is the SMILES notation for 4-nitroisoindole-1,3-dione?
The canonical SMILES for 4-nitroisoindole-1,3-dione is O=C1NC(=O)c2c1cccc2[N+](=O)[O-].
What is the InChIKey of 4-nitroisoindole-1,3-dione?
The InChIKey is BONIIQYTWOPUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O4/c11-7-4-2-1-3-5(10(13)14)6(4)8(12)9-7/h1-3H,(H,9,11,12).
What are the key properties of 4-nitroisoindole-1,3-dione?
4-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 4-nitroisoindole-1,3-dione is sourced from PubChem (CID 11779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).