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

C17H16BrNO2 — CID 57338929

IUPAC5-bromo-2-(2,2-dimethylpropyl)benzo[de]isoquinoline-1,3-dione
SMILESCC(C)(C)CN1C(=O)c2cccc3cc(Br)cc(c23)C1=O
InChIInChI=1S/C17H16BrNO2/c1-17(2,3)9-19-15(20)12-6-4-5-10-7-11(18)8-13(14(10)12)16(19)21/h4-8H,9H2,1-3H3
InChIKeyOOWSWJMGGFWUPB-UHFFFAOYSA-N
MW346.22 g/mol
LogP4.24
Rot. Bonds1

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

5-bromo-2-(2,2-dimethylpropyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 57338929) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is 5-bromo-2-(2,2-dimethylpropyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-(2,2-dimethylpropyl)benzo[de]isoquinoline-1,3-dione
PubChem CID57338929
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name5-bromo-2-(2,2-dimethylpropyl)benzo[de]isoquinoline-1,3-dione
SMILESCC(C)(C)CN1C(=O)c2cccc3cc(Br)cc(c23)C1=O
InChIInChI=1S/C17H16BrNO2/c1-17(2,3)9-19-15(20)12-6-4-5-10-7-11(18)8-13(14(10)12)16(19)21/h4-8H,9H2,1-3H3
InChIKeyOOWSWJMGGFWUPB-UHFFFAOYSA-N
XLogP4.24
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.24
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

5-amino-2-(2-amino-2-methylpropyl)benzo[de]isoquinoline-1,3-dione
CID 174524735
5-bromo-2-(2-methylphenyl)benzo[de]isoquinoline-1,3-dione
CID 1301025
[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-[6-[[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-dimethylazaniumyl]hexyl]-dimethylazanium dibromide
CID 46887661
4-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-carboxyphenolate
CID 54678235
2-[3-(2,2-dimethylpropylamino)propyl]benzo[de]isoquinoline-1,3-dione
CID 142370915
5-bromo-2-(1,6-dimethyl-2-oxo-3H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130471692
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[3-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]propyl]-dimethylazanium
CID 46888340
1-[(3-bromophenyl)methyl]benzo[cd]indol-2-one
CID 63459019
2-(1-amino-2-methylpropan-2-yl)benzo[de]isoquinoline-1,3-dione
CID 63194158
N-tert-butyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide
CID 19172195
5-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione
CID 1107269
5-bromo-2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione
CID 1330826

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,2-dimethylpropyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 5-bromo-2-(2,2-dimethylpropyl)benzo[de]isoquinoline-1,3-dione (CID 57338929) is 5-bromo-2-(2,2-dimethylpropyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 5-bromo-2-(2,2-dimethylpropyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 5-bromo-2-(2,2-dimethylpropyl)benzo[de]isoquinoline-1,3-dione is CC(C)(C)CN1C(=O)c2cccc3cc(Br)cc(c23)C1=O.
What is the InChIKey of 5-bromo-2-(2,2-dimethylpropyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is OOWSWJMGGFWUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c1-17(2,3)9-19-15(20)12-6-4-5-10-7-11(18)8-13(14(10)12)16(19)21/h4-8H,9H2,1-3H3.
What are the key properties of 5-bromo-2-(2,2-dimethylpropyl)benzo[de]isoquinoline-1,3-dione?
5-bromo-2-(2,2-dimethylpropyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 346.22 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,2-dimethylpropyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 57338929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).