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

C14H10BrNO2 — CID 4209769

IUPAC6-bromo-2-ethylbenzo[de]isoquinoline-1,3-dione
SMILESCCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O
InChIInChI=1S/C14H10BrNO2/c1-2-16-13(17)9-5-3-4-8-11(15)7-6-10(12(8)9)14(16)18/h3-7H,2H2,1H3
InChIKeyWNFHOJUNEAHMPD-UHFFFAOYSA-N
MW304.14 g/mol
LogP3.22
Rot. Bonds1

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

6-bromo-2-ethylbenzo[de]isoquinoline-1,3-dione (PubChem CID 4209769) has the molecular formula C14H10BrNO2 and a molecular weight of 304.14 g/mol. Its IUPAC name is 6-bromo-2-ethylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-bromo-2-ethylbenzo[de]isoquinoline-1,3-dione
PubChem CID4209769
Molecular FormulaC14H10BrNO2
Molecular Weight304.14 g/mol
Exact Mass302.99
IUPAC Name6-bromo-2-ethylbenzo[de]isoquinoline-1,3-dione
SMILESCCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O
InChIInChI=1S/C14H10BrNO2/c1-2-16-13(17)9-5-3-4-8-11(15)7-6-10(12(8)9)14(16)18/h3-7H,2H2,1H3
InChIKeyWNFHOJUNEAHMPD-UHFFFAOYSA-N
XLogP3.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 53.22
H-Bond Donors ≤ 50
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 6-bromo-2-ethylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-bromo-2-ethylbenzo[de]isoquinoline-1,3-dione (CID 4209769) is 6-bromo-2-ethylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-bromo-2-ethylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-bromo-2-ethylbenzo[de]isoquinoline-1,3-dione is CCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O.
What is the InChIKey of 6-bromo-2-ethylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is WNFHOJUNEAHMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO2/c1-2-16-13(17)9-5-3-4-8-11(15)7-6-10(12(8)9)14(16)18/h3-7H,2H2,1H3.
What are the key properties of 6-bromo-2-ethylbenzo[de]isoquinoline-1,3-dione?
6-bromo-2-ethylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 304.14 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-ethylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 4209769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).