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

C15H10BrNO2 — CID 3467703

IUPAC6-bromo-2-prop-2-enylbenzo[de]isoquinoline-1,3-dione
SMILESC=CCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O
InChIInChI=1S/C15H10BrNO2/c1-2-8-17-14(18)10-5-3-4-9-12(16)7-6-11(13(9)10)15(17)19/h2-7H,1,8H2
InChIKeyGIPGFSVTDWZAHB-UHFFFAOYSA-N
MW316.15 g/mol
LogP3.38
Rot. Bonds2

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

6-bromo-2-prop-2-enylbenzo[de]isoquinoline-1,3-dione (PubChem CID 3467703) has the molecular formula C15H10BrNO2 and a molecular weight of 316.15 g/mol. Its IUPAC name is 6-bromo-2-prop-2-enylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-bromo-2-prop-2-enylbenzo[de]isoquinoline-1,3-dione
PubChem CID3467703
Molecular FormulaC15H10BrNO2
Molecular Weight316.15 g/mol
Exact Mass314.99
IUPAC Name6-bromo-2-prop-2-enylbenzo[de]isoquinoline-1,3-dione
SMILESC=CCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O
InChIInChI=1S/C15H10BrNO2/c1-2-8-17-14(18)10-5-3-4-9-12(16)7-6-11(13(9)10)15(17)19/h2-7H,1,8H2
InChIKeyGIPGFSVTDWZAHB-UHFFFAOYSA-N
XLogP3.38
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-prop-2-enylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-bromo-2-prop-2-enylbenzo[de]isoquinoline-1,3-dione (CID 3467703) is 6-bromo-2-prop-2-enylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-bromo-2-prop-2-enylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-bromo-2-prop-2-enylbenzo[de]isoquinoline-1,3-dione is C=CCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O.
What is the InChIKey of 6-bromo-2-prop-2-enylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is GIPGFSVTDWZAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO2/c1-2-8-17-14(18)10-5-3-4-9-12(16)7-6-11(13(9)10)15(17)19/h2-7H,1,8H2.
What are the key properties of 6-bromo-2-prop-2-enylbenzo[de]isoquinoline-1,3-dione?
6-bromo-2-prop-2-enylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 316.15 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-prop-2-enylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 3467703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).