6-bromo-2-(3-triethoxysilylpropyl)benzo[de]isoquinoline-1,3-dione

C21H26BrNO5Si — CID 102165860

IUPAC6-bromo-2-(3-triethoxysilylpropyl)benzo[de]isoquinoline-1,3-dione
SMILESCCO[Si](CCCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O)(OCC)OCC
InChIInChI=1S/C21H26BrNO5Si/c1-4-26-29(27-5-2,28-6-3)14-8-13-23-20(24)16-10-7-9-15-18(22)12-11-17(19(15)16)21(23)25/h7,9-12H,4-6,8,13-14H2,1-3H3
InChIKeyQHXKJOJHZOMELK-UHFFFAOYSA-N
MW480.43 g/mol
LogP4.64
Rot. Bonds10

About 6-bromo-2-(3-triethoxysilylpropyl)benzo[de]isoquinoline-1,3-dione

6-bromo-2-(3-triethoxysilylpropyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 102165860) has the molecular formula C21H26BrNO5Si and a molecular weight of 480.43 g/mol. Its IUPAC name is 6-bromo-2-(3-triethoxysilylpropyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-bromo-2-(3-triethoxysilylpropyl)benzo[de]isoquinoline-1,3-dione
PubChem CID102165860
Molecular FormulaC21H26BrNO5Si
Molecular Weight480.43 g/mol
Exact Mass479.08
IUPAC Name6-bromo-2-(3-triethoxysilylpropyl)benzo[de]isoquinoline-1,3-dione
SMILESCCO[Si](CCCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O)(OCC)OCC
InChIInChI=1S/C21H26BrNO5Si/c1-4-26-29(27-5-2,28-6-3)14-8-13-23-20(24)16-10-7-9-15-18(22)12-11-17(19(15)16)21(23)25/h7,9-12H,4-6,8,13-14H2,1-3H3
InChIKeyQHXKJOJHZOMELK-UHFFFAOYSA-N
XLogP4.64
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.43
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-(5-bromopentyl)benzo[de]isoquinoline-1,3-dione
CID 71592235
4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl carbamate
CID 146591578
6-bromo-2-[2-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]benzo[de]isoquinoline-1,3-dione
CID 59769116
2-(2-triethoxysilylethyl)isoindole-1,3-dione
CID 19362095
6-amino-2-[[1-(3-triethoxysilylpropyl)triazol-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
CID 54578791
3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid
CID 6426243
N-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]prop-2-enamide
CID 132575718
6-bromo-2-methoxybenzo[de]isoquinoline-1,3-dione
CID 4013894
11,22-bis(4-tert-butylphenoxy)-7,18-bis(3-triethoxysilylpropyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 15869296
7-(4-trimethoxysilylbutyl)-18-(3-trimethoxysilylpropyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 44820343
N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-methylphenyl)propanamide
CID 5021470
2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-6-bromobenzo[de]isoquinoline-1,3-dione
CID 56654880

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(3-triethoxysilylpropyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-bromo-2-(3-triethoxysilylpropyl)benzo[de]isoquinoline-1,3-dione (CID 102165860) is 6-bromo-2-(3-triethoxysilylpropyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-bromo-2-(3-triethoxysilylpropyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-bromo-2-(3-triethoxysilylpropyl)benzo[de]isoquinoline-1,3-dione is CCO[Si](CCCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O)(OCC)OCC.
What is the InChIKey of 6-bromo-2-(3-triethoxysilylpropyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is QHXKJOJHZOMELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO5Si/c1-4-26-29(27-5-2,28-6-3)14-8-13-23-20(24)16-10-7-9-15-18(22)12-11-17(19(15)16)21(23)25/h7,9-12H,4-6,8,13-14H2,1-3H3.
What are the key properties of 6-bromo-2-(3-triethoxysilylpropyl)benzo[de]isoquinoline-1,3-dione?
6-bromo-2-(3-triethoxysilylpropyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 480.43 g/mol, XLogP of 4.64, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(3-triethoxysilylpropyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 102165860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).