4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzonitrile

C19H9BrN2O2 — CID 102171225

IUPAC4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)cc1
InChIInChI=1S/C19H9BrN2O2/c20-16-9-8-15-17-13(16)2-1-3-14(17)18(23)22(19(15)24)12-6-4-11(10-21)5-7-12/h1-9H
InChIKeyJVXFYRRHZVPOQZ-UHFFFAOYSA-N
MW377.20 g/mol
LogP4.27
Rot. Bonds1

About 4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzonitrile

4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzonitrile (PubChem CID 102171225) has the molecular formula C19H9BrN2O2 and a molecular weight of 377.20 g/mol. Its IUPAC name is 4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzonitrile
PubChem CID102171225
Molecular FormulaC19H9BrN2O2
Molecular Weight377.20 g/mol
Exact Mass375.98
IUPAC Name4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)cc1
InChIInChI=1S/C19H9BrN2O2/c20-16-9-8-15-17-13(16)2-1-3-14(17)18(23)22(19(15)24)12-6-4-11(10-21)5-7-12/h1-9H
InChIKeyJVXFYRRHZVPOQZ-UHFFFAOYSA-N
XLogP4.27
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.20
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-(3,5-dimethylphenyl)benzo[de]isoquinoline-1,3-dione
CID 102053151
6-bromo-2-methoxybenzo[de]isoquinoline-1,3-dione
CID 4013894
6-bromo-2-[4-(2,5-dithiophen-2-ylpyrrol-1-yl)phenyl]benzo[de]isoquinoline-1,3-dione
CID 102499868
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
4-(4-methyl-1,3-dioxoisoindol-2-yl)benzonitrile
CID 25113145
6-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione
CID 1221078
CID 132519977
CID 132519977
4-[4-(1,3-dioxoisoindol-2-yl)phenoxy]benzonitrile
CID 765217
methyl 4-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]butanoate
CID 156857041
6-bromo-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130472237
2-(4-bromophenyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 1014226
3-[[6,13-bis(4-cyanophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl]oxy]benzonitrile
CID 170243131

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzonitrile?
The IUPAC name of 4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzonitrile (CID 102171225) is 4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzonitrile.
What is the SMILES notation for 4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzonitrile?
The canonical SMILES for 4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzonitrile is N#Cc1ccc(N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)cc1.
What is the InChIKey of 4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzonitrile?
The InChIKey is JVXFYRRHZVPOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9BrN2O2/c20-16-9-8-15-17-13(16)2-1-3-14(17)18(23)22(19(15)24)12-6-4-11(10-21)5-7-12/h1-9H.
What are the key properties of 4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzonitrile?
4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzonitrile has a molecular weight of 377.20 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)benzonitrile is sourced from PubChem (CID 102171225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).