6-bromo-2-(5-bromopentyl)benzo[de]isoquinoline-1,3-dione

C17H15Br2NO2 — CID 71592235

IUPAC6-bromo-2-(5-bromopentyl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCCCBr
InChIInChI=1S/C17H15Br2NO2/c18-9-2-1-3-10-20-16(21)12-6-4-5-11-14(19)8-7-13(15(11)12)17(20)22/h4-8H,1-3,9-10H2
InChIKeyRKQGCVSLRXCXRV-UHFFFAOYSA-N
MW425.12 g/mol
LogP4.76
Rot. Bonds5

About 6-bromo-2-(5-bromopentyl)benzo[de]isoquinoline-1,3-dione

6-bromo-2-(5-bromopentyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 71592235) has the molecular formula C17H15Br2NO2 and a molecular weight of 425.12 g/mol. Its IUPAC name is 6-bromo-2-(5-bromopentyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-bromo-2-(5-bromopentyl)benzo[de]isoquinoline-1,3-dione
PubChem CID71592235
Molecular FormulaC17H15Br2NO2
Molecular Weight425.12 g/mol
Exact Mass422.95
IUPAC Name6-bromo-2-(5-bromopentyl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCCCBr
InChIInChI=1S/C17H15Br2NO2/c18-9-2-1-3-10-20-16(21)12-6-4-5-11-14(19)8-7-13(15(11)12)17(20)22/h4-8H,1-3,9-10H2
InChIKeyRKQGCVSLRXCXRV-UHFFFAOYSA-N
XLogP4.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.12
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl carbamate
CID 146591578
3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid
CID 6426243
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-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
N-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]prop-2-enamide
CID 132575718
6-bromo-2-(3-triethoxysilylpropyl)benzo[de]isoquinoline-1,3-dione
CID 102165860
6-[4-(10-bromodecyl)piperazin-1-yl]-2-butylbenzo[de]isoquinoline-1,3-dione
CID 102440122
6-bromo-2-[5-[3-[(2,4-difluorophenyl)methyl]imidazol-3-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione bromide
CID 56676567
6-bromo-2-[[4-(hydroxymethyl)phenyl]methyl]benzo[de]isoquinoline-1,3-dione
CID 175160869
2-(8-bromooctyl)isoindole-1,3-dione;isoindole-1,3-dione
CID 67624782
6-bromo-2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione
CID 56673283
6-bromo-2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]benzo[de]isoquinoline-1,3-dione
CID 155520429

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(5-bromopentyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-bromo-2-(5-bromopentyl)benzo[de]isoquinoline-1,3-dione (CID 71592235) is 6-bromo-2-(5-bromopentyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-bromo-2-(5-bromopentyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-bromo-2-(5-bromopentyl)benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCCCBr.
What is the InChIKey of 6-bromo-2-(5-bromopentyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is RKQGCVSLRXCXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Br2NO2/c18-9-2-1-3-10-20-16(21)12-6-4-5-11-14(19)8-7-13(15(11)12)17(20)22/h4-8H,1-3,9-10H2.
What are the key properties of 6-bromo-2-(5-bromopentyl)benzo[de]isoquinoline-1,3-dione?
6-bromo-2-(5-bromopentyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 425.12 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(5-bromopentyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 71592235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).