2-(4-bromo-2-ethylhexyl)benzo[de]isoquinoline-1,3-dione

C20H22BrNO2 — CID 174593701

IUPAC2-(4-bromo-2-ethylhexyl)benzo[de]isoquinoline-1,3-dione
SMILESCCC(Br)CC(CC)CN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C20H22BrNO2/c1-3-13(11-15(21)4-2)12-22-19(23)16-9-5-7-14-8-6-10-17(18(14)16)20(22)24/h5-10,13,15H,3-4,11-12H2,1-2H3
InChIKeyFHBWIPWGHKLCSN-UHFFFAOYSA-N
MW388.31 g/mol
LogP5.03
Rot. Bonds6

About 2-(4-bromo-2-ethylhexyl)benzo[de]isoquinoline-1,3-dione

2-(4-bromo-2-ethylhexyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 174593701) has the molecular formula C20H22BrNO2 and a molecular weight of 388.31 g/mol. Its IUPAC name is 2-(4-bromo-2-ethylhexyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(4-bromo-2-ethylhexyl)benzo[de]isoquinoline-1,3-dione
PubChem CID174593701
Molecular FormulaC20H22BrNO2
Molecular Weight388.31 g/mol
Exact Mass387.08
IUPAC Name2-(4-bromo-2-ethylhexyl)benzo[de]isoquinoline-1,3-dione
SMILESCCC(Br)CC(CC)CN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C20H22BrNO2/c1-3-13(11-15(21)4-2)12-22-19(23)16-9-5-7-14-8-6-10-17(18(14)16)20(22)24/h5-10,13,15H,3-4,11-12H2,1-2H3
InChIKeyFHBWIPWGHKLCSN-UHFFFAOYSA-N
XLogP5.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.31
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Virstatin
CID 145949
Scriptaid
CID 5186
3-Azatricyclo[7.3.1.0,5,13]trideca-1(12),5(13),6,8,10-pentaen-2-one
CID 10130246
2-Benzyl-1H-benzo(de)isoquinoline-1,3(2H)-dione
CID 267579
2-Naphthalenyl-1-piperidinylmethanone
CID 593461
2-(3-Dimethylamino-propyl)-benzo[de]isoquinoline-1,3-dione
CID 2834616
Azonafide
CID 9948896
Ethyl 6-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}hexanoate
CID 2834390
2-Naphthalimidoethyl alcohol
CID 223681
3-(1,3-Dioxobenzo[de]isoquinolin-2-yl)propyl-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
CID 10440396
2-(5-Selenocyanato-pentyl)-benzo[de]isoquinoline 1,3-dione
CID 11983313
Naphthalen-1-yl(piperidin-1-yl)methanone
CID 229390

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-ethylhexyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(4-bromo-2-ethylhexyl)benzo[de]isoquinoline-1,3-dione (CID 174593701) is 2-(4-bromo-2-ethylhexyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(4-bromo-2-ethylhexyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(4-bromo-2-ethylhexyl)benzo[de]isoquinoline-1,3-dione is CCC(Br)CC(CC)CN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 2-(4-bromo-2-ethylhexyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is FHBWIPWGHKLCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO2/c1-3-13(11-15(21)4-2)12-22-19(23)16-9-5-7-14-8-6-10-17(18(14)16)20(22)24/h5-10,13,15H,3-4,11-12H2,1-2H3.
What are the key properties of 2-(4-bromo-2-ethylhexyl)benzo[de]isoquinoline-1,3-dione?
2-(4-bromo-2-ethylhexyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 388.31 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-ethylhexyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 174593701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).