6-bromo-2-methoxybenzo[de]isoquinoline-1,3-dione

C13H8BrNO3 — CID 4013894

IUPAC6-bromo-2-methoxybenzo[de]isoquinoline-1,3-dione
SMILESCON1C(=O)c2cccc3c(Br)ccc(c23)C1=O
InChIInChI=1S/C13H8BrNO3/c1-18-15-12(16)8-4-2-3-7-10(14)6-5-9(11(7)8)13(15)17/h2-6H,1H3
InChIKeyKKFSLLOEPLAWAL-UHFFFAOYSA-N
MW306.12 g/mol
LogP2.76
Rot. Bonds1

About 6-bromo-2-methoxybenzo[de]isoquinoline-1,3-dione

6-bromo-2-methoxybenzo[de]isoquinoline-1,3-dione (PubChem CID 4013894) has the molecular formula C13H8BrNO3 and a molecular weight of 306.12 g/mol. Its IUPAC name is 6-bromo-2-methoxybenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-bromo-2-methoxybenzo[de]isoquinoline-1,3-dione
PubChem CID4013894
Molecular FormulaC13H8BrNO3
Molecular Weight306.12 g/mol
Exact Mass304.97
IUPAC Name6-bromo-2-methoxybenzo[de]isoquinoline-1,3-dione
SMILESCON1C(=O)c2cccc3c(Br)ccc(c23)C1=O
InChIInChI=1S/C13H8BrNO3/c1-18-15-12(16)8-4-2-3-7-10(14)6-5-9(11(7)8)13(15)17/h2-6H,1H3
InChIKeyKKFSLLOEPLAWAL-UHFFFAOYSA-N
XLogP2.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.12
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-methoxybenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-bromo-2-methoxybenzo[de]isoquinoline-1,3-dione (CID 4013894) is 6-bromo-2-methoxybenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-bromo-2-methoxybenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-bromo-2-methoxybenzo[de]isoquinoline-1,3-dione is CON1C(=O)c2cccc3c(Br)ccc(c23)C1=O.
What is the InChIKey of 6-bromo-2-methoxybenzo[de]isoquinoline-1,3-dione?
The InChIKey is KKFSLLOEPLAWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNO3/c1-18-15-12(16)8-4-2-3-7-10(14)6-5-9(11(7)8)13(15)17/h2-6H,1H3.
What are the key properties of 6-bromo-2-methoxybenzo[de]isoquinoline-1,3-dione?
6-bromo-2-methoxybenzo[de]isoquinoline-1,3-dione has a molecular weight of 306.12 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methoxybenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 4013894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).