6a,9b-dihydrobenzo[de]isoquinoline-1,3-dione

C12H9NO2 — CID 59779939

IUPAC6a,9b-dihydrobenzo[de]isoquinoline-1,3-dione
SMILESO=C1NC(=O)C2=CC=CC3C=CC=C1C23
InChIInChI=1S/C12H9NO2/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11/h1-7,10H,(H,13,14,15)
InChIKeyFNCXLYXLSDSFHA-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.87
Rot. Bonds

About 6a,9b-dihydrobenzo[de]isoquinoline-1,3-dione

6a,9b-dihydrobenzo[de]isoquinoline-1,3-dione (PubChem CID 59779939) has the molecular formula C12H9NO2 and a molecular weight of 199.21 g/mol. Its IUPAC name is 6a,9b-dihydrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6a,9b-dihydrobenzo[de]isoquinoline-1,3-dione
PubChem CID59779939
Molecular FormulaC12H9NO2
Molecular Weight199.21 g/mol
Exact Mass199.06
IUPAC Name6a,9b-dihydrobenzo[de]isoquinoline-1,3-dione
SMILESO=C1NC(=O)C2=CC=CC3C=CC=C1C23
InChIInChI=1S/C12H9NO2/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11/h1-7,10H,(H,13,14,15)
InChIKeyFNCXLYXLSDSFHA-UHFFFAOYSA-N
XLogP0.87
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 ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 71215616
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CID 88897199
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Frequently Asked Questions

What is the IUPAC name of 6a,9b-dihydrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6a,9b-dihydrobenzo[de]isoquinoline-1,3-dione (CID 59779939) is 6a,9b-dihydrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6a,9b-dihydrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6a,9b-dihydrobenzo[de]isoquinoline-1,3-dione is O=C1NC(=O)C2=CC=CC3C=CC=C1C23.
What is the InChIKey of 6a,9b-dihydrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is FNCXLYXLSDSFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11/h1-7,10H,(H,13,14,15).
What are the key properties of 6a,9b-dihydrobenzo[de]isoquinoline-1,3-dione?
6a,9b-dihydrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 199.21 g/mol, XLogP of 0.87, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6a,9b-dihydrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 59779939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).