4-nitro-7,8-dihydro-6H-cyclopenta[e]isoindole-1,3-dione

C11H8N2O4 — CID 118309693

IUPAC4-nitro-7,8-dihydro-6H-cyclopenta[e]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c3c(cc([N+](=O)[O-])c21)CCC3
InChIInChI=1S/C11H8N2O4/c14-10-8-6-3-1-2-5(6)4-7(13(16)17)9(8)11(15)12-10/h4H,1-3H2,(H,12,14,15)
InChIKeyAAHQCWANDXRRAU-UHFFFAOYSA-N
MW232.19 g/mol
LogP0.97
Rot. Bonds1

About 4-nitro-7,8-dihydro-6H-cyclopenta[e]isoindole-1,3-dione

4-nitro-7,8-dihydro-6H-cyclopenta[e]isoindole-1,3-dione (PubChem CID 118309693) has the molecular formula C11H8N2O4 and a molecular weight of 232.19 g/mol. Its IUPAC name is 4-nitro-7,8-dihydro-6H-cyclopenta[e]isoindole-1,3-dione.

Molecular Properties

Compound Name4-nitro-7,8-dihydro-6H-cyclopenta[e]isoindole-1,3-dione
PubChem CID118309693
Molecular FormulaC11H8N2O4
Molecular Weight232.19 g/mol
Exact Mass232.05
IUPAC Name4-nitro-7,8-dihydro-6H-cyclopenta[e]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c3c(cc([N+](=O)[O-])c21)CCC3
InChIInChI=1S/C11H8N2O4/c14-10-8-6-3-1-2-5(6)4-7(13(16)17)9(8)11(15)12-10/h4H,1-3H2,(H,12,14,15)
InChIKeyAAHQCWANDXRRAU-UHFFFAOYSA-N
XLogP0.97
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 50.97
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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Frequently Asked Questions

What is the IUPAC name of 4-nitro-7,8-dihydro-6H-cyclopenta[e]isoindole-1,3-dione?
The IUPAC name of 4-nitro-7,8-dihydro-6H-cyclopenta[e]isoindole-1,3-dione (CID 118309693) is 4-nitro-7,8-dihydro-6H-cyclopenta[e]isoindole-1,3-dione.
What is the SMILES notation for 4-nitro-7,8-dihydro-6H-cyclopenta[e]isoindole-1,3-dione?
The canonical SMILES for 4-nitro-7,8-dihydro-6H-cyclopenta[e]isoindole-1,3-dione is O=C1NC(=O)c2c3c(cc([N+](=O)[O-])c21)CCC3.
What is the InChIKey of 4-nitro-7,8-dihydro-6H-cyclopenta[e]isoindole-1,3-dione?
The InChIKey is AAHQCWANDXRRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O4/c14-10-8-6-3-1-2-5(6)4-7(13(16)17)9(8)11(15)12-10/h4H,1-3H2,(H,12,14,15).
What are the key properties of 4-nitro-7,8-dihydro-6H-cyclopenta[e]isoindole-1,3-dione?
4-nitro-7,8-dihydro-6H-cyclopenta[e]isoindole-1,3-dione has a molecular weight of 232.19 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-7,8-dihydro-6H-cyclopenta[e]isoindole-1,3-dione is sourced from PubChem (CID 118309693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).