3a,4-dihydrobenzo[e]isoindole-1,3-dione

C12H9NO2 — CID 87828188

IUPAC3a,4-dihydrobenzo[e]isoindole-1,3-dione
SMILESO=C1NC(=O)C2CC=c3ccccc3=C12
InChIInChI=1S/C12H9NO2/c14-11-9-6-5-7-3-1-2-4-8(7)10(9)12(15)13-11/h1-5,9H,6H2,(H,13,14,15)
InChIKeyKPKMZTFDWSPTAD-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.71
Rot. Bonds

About 3a,4-dihydrobenzo[e]isoindole-1,3-dione

3a,4-dihydrobenzo[e]isoindole-1,3-dione (PubChem CID 87828188) has the molecular formula C12H9NO2 and a molecular weight of 199.21 g/mol. Its IUPAC name is 3a,4-dihydrobenzo[e]isoindole-1,3-dione.

Molecular Properties

Compound Name3a,4-dihydrobenzo[e]isoindole-1,3-dione
PubChem CID87828188
Molecular FormulaC12H9NO2
Molecular Weight199.21 g/mol
Exact Mass199.06
IUPAC Name3a,4-dihydrobenzo[e]isoindole-1,3-dione
SMILESO=C1NC(=O)C2CC=c3ccccc3=C12
InChIInChI=1S/C12H9NO2/c14-11-9-6-5-7-3-1-2-4-8(7)10(9)12(15)13-11/h1-5,9H,6H2,(H,13,14,15)
InChIKeyKPKMZTFDWSPTAD-UHFFFAOYSA-N
XLogP-0.71
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3a,4-dihydrobenzo[e]isoindole-1,3-dione?
The IUPAC name of 3a,4-dihydrobenzo[e]isoindole-1,3-dione (CID 87828188) is 3a,4-dihydrobenzo[e]isoindole-1,3-dione.
What is the SMILES notation for 3a,4-dihydrobenzo[e]isoindole-1,3-dione?
The canonical SMILES for 3a,4-dihydrobenzo[e]isoindole-1,3-dione is O=C1NC(=O)C2CC=c3ccccc3=C12.
What is the InChIKey of 3a,4-dihydrobenzo[e]isoindole-1,3-dione?
The InChIKey is KPKMZTFDWSPTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2/c14-11-9-6-5-7-3-1-2-4-8(7)10(9)12(15)13-11/h1-5,9H,6H2,(H,13,14,15).
What are the key properties of 3a,4-dihydrobenzo[e]isoindole-1,3-dione?
3a,4-dihydrobenzo[e]isoindole-1,3-dione has a molecular weight of 199.21 g/mol, XLogP of -0.71, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4-dihydrobenzo[e]isoindole-1,3-dione is sourced from PubChem (CID 87828188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).