4-nitroindene-1,3-dione

C9H5NO4 — CID 2737056

IUPAC4-nitroindene-1,3-dione
SMILESO=C1CC(=O)c2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C9H5NO4/c11-7-4-8(12)9-5(7)2-1-3-6(9)10(13)14/h1-3H,4H2
InChIKeyGIJFSQFSAXUVLD-UHFFFAOYSA-N
MW191.14 g/mol
LogP1.36
Rot. Bonds1

About 4-nitroindene-1,3-dione

4-nitroindene-1,3-dione (PubChem CID 2737056) has the molecular formula C9H5NO4 and a molecular weight of 191.14 g/mol. Its IUPAC name is 4-nitroindene-1,3-dione.

Molecular Properties

Compound Name4-nitroindene-1,3-dione
PubChem CID2737056
Molecular FormulaC9H5NO4
Molecular Weight191.14 g/mol
Exact Mass191.02
IUPAC Name4-nitroindene-1,3-dione
SMILESO=C1CC(=O)c2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C9H5NO4/c11-7-4-8(12)9-5(7)2-1-3-6(9)10(13)14/h1-3H,4H2
InChIKeyGIJFSQFSAXUVLD-UHFFFAOYSA-N
XLogP1.36
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.14
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitroindene-1,3-dione?
The IUPAC name of 4-nitroindene-1,3-dione (CID 2737056) is 4-nitroindene-1,3-dione.
What is the SMILES notation for 4-nitroindene-1,3-dione?
The canonical SMILES for 4-nitroindene-1,3-dione is O=C1CC(=O)c2c1cccc2[N+](=O)[O-].
What is the InChIKey of 4-nitroindene-1,3-dione?
The InChIKey is GIJFSQFSAXUVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO4/c11-7-4-8(12)9-5(7)2-1-3-6(9)10(13)14/h1-3H,4H2.
What are the key properties of 4-nitroindene-1,3-dione?
4-nitroindene-1,3-dione has a molecular weight of 191.14 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitroindene-1,3-dione is sourced from PubChem (CID 2737056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).