benzo[h]isoquinoline-3,4-dione

C13H7NO2 — CID 68891770

IUPACbenzo[h]isoquinoline-3,4-dione
SMILESO=C1N=Cc2c(ccc3ccccc23)C1=O
InChIInChI=1S/C13H7NO2/c15-12-10-6-5-8-3-1-2-4-9(8)11(10)7-14-13(12)16/h1-7H
InChIKeyJEDUTSWRPKRTTA-UHFFFAOYSA-N
MW209.20 g/mol
LogP1.98
Rot. Bonds

About benzo[h]isoquinoline-3,4-dione

benzo[h]isoquinoline-3,4-dione (PubChem CID 68891770) has the molecular formula C13H7NO2 and a molecular weight of 209.20 g/mol. Its IUPAC name is benzo[h]isoquinoline-3,4-dione.

Molecular Properties

Compound Namebenzo[h]isoquinoline-3,4-dione
PubChem CID68891770
Molecular FormulaC13H7NO2
Molecular Weight209.20 g/mol
Exact Mass209.05
IUPAC Namebenzo[h]isoquinoline-3,4-dione
SMILESO=C1N=Cc2c(ccc3ccccc23)C1=O
InChIInChI=1S/C13H7NO2/c15-12-10-6-5-8-3-1-2-4-9(8)11(10)7-14-13(12)16/h1-7H
InChIKeyJEDUTSWRPKRTTA-UHFFFAOYSA-N
XLogP1.98
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzo[h]isoquinoline-3,4-dione?
The IUPAC name of benzo[h]isoquinoline-3,4-dione (CID 68891770) is benzo[h]isoquinoline-3,4-dione.
What is the SMILES notation for benzo[h]isoquinoline-3,4-dione?
The canonical SMILES for benzo[h]isoquinoline-3,4-dione is O=C1N=Cc2c(ccc3ccccc23)C1=O.
What is the InChIKey of benzo[h]isoquinoline-3,4-dione?
The InChIKey is JEDUTSWRPKRTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7NO2/c15-12-10-6-5-8-3-1-2-4-9(8)11(10)7-14-13(12)16/h1-7H.
What are the key properties of benzo[h]isoquinoline-3,4-dione?
benzo[h]isoquinoline-3,4-dione has a molecular weight of 209.20 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[h]isoquinoline-3,4-dione is sourced from PubChem (CID 68891770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).