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

C20H14BrNO2 — CID 102053151

IUPAC6-bromo-2-(3,5-dimethylphenyl)benzo[de]isoquinoline-1,3-dione
SMILESCc1cc(C)cc(N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)c1
InChIInChI=1S/C20H14BrNO2/c1-11-8-12(2)10-13(9-11)22-19(23)15-5-3-4-14-17(21)7-6-16(18(14)15)20(22)24/h3-10H,1-2H3
InChIKeyTXXGDEGGSOXHLL-UHFFFAOYSA-N
MW380.24 g/mol
LogP5.02
Rot. Bonds1

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

6-bromo-2-(3,5-dimethylphenyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 102053151) has the molecular formula C20H14BrNO2 and a molecular weight of 380.24 g/mol. Its IUPAC name is 6-bromo-2-(3,5-dimethylphenyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-bromo-2-(3,5-dimethylphenyl)benzo[de]isoquinoline-1,3-dione
PubChem CID102053151
Molecular FormulaC20H14BrNO2
Molecular Weight380.24 g/mol
Exact Mass379.02
IUPAC Name6-bromo-2-(3,5-dimethylphenyl)benzo[de]isoquinoline-1,3-dione
SMILESCc1cc(C)cc(N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)c1
InChIInChI=1S/C20H14BrNO2/c1-11-8-12(2)10-13(9-11)22-19(23)15-5-3-4-14-17(21)7-6-16(18(14)15)20(22)24/h3-10H,1-2H3
InChIKeyTXXGDEGGSOXHLL-UHFFFAOYSA-N
XLogP5.02
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.24
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6,13-bis(3,5-dimethylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 163609243
5-bromo-20-methoxy-16-(3-methoxy-5-methylphenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 58527715
4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzonitrile
CID 102171225
6-bromo-2-methoxybenzo[de]isoquinoline-1,3-dione
CID 4013894
6-bromo-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130472237
4-aminobenzenesulfonamide;4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzenesulfonamide;8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 160500921
6-methyl-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 59514413
6-bromo-2-[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-9H-carbazol-3-yl]benzo[de]isoquinoline-1,3-dione;2-[6-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-9H-carbazol-3-yl]-6-chlorobenzo[de]isoquinoline-1,3-dione;6-chloro-2-[6-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)-9H-carbazol-3-yl]benzo[de]isoquinoline-1,3-dione;bis(6-chloro-2-[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-9H-carbazol-3-yl]benzo[de]isoquinoline-1,3-dione);2-[6-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)-9H-carbazol-3-yl]-6-methylbenzo[de]isoquinoline-1,3-dione
CID 158440822
6-bromo-2-[4-(2,5-dithiophen-2-ylpyrrol-1-yl)phenyl]benzo[de]isoquinoline-1,3-dione
CID 102499868
methyl 4-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]butanoate
CID 156857041
6-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione
CID 1221078
CID 132519977
CID 132519977

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(3,5-dimethylphenyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-bromo-2-(3,5-dimethylphenyl)benzo[de]isoquinoline-1,3-dione (CID 102053151) is 6-bromo-2-(3,5-dimethylphenyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-bromo-2-(3,5-dimethylphenyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-bromo-2-(3,5-dimethylphenyl)benzo[de]isoquinoline-1,3-dione is Cc1cc(C)cc(N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)c1.
What is the InChIKey of 6-bromo-2-(3,5-dimethylphenyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is TXXGDEGGSOXHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrNO2/c1-11-8-12(2)10-13(9-11)22-19(23)15-5-3-4-14-17(21)7-6-16(18(14)15)20(22)24/h3-10H,1-2H3.
What are the key properties of 6-bromo-2-(3,5-dimethylphenyl)benzo[de]isoquinoline-1,3-dione?
6-bromo-2-(3,5-dimethylphenyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 380.24 g/mol, XLogP of 5.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(3,5-dimethylphenyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 102053151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).