2-(5-bromo-6-oxoheptyl)isoindole-1,3-dione

C15H16BrNO3 — CID 89147876

IUPAC2-(5-bromo-6-oxoheptyl)isoindole-1,3-dione
SMILESCC(=O)C(Br)CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H16BrNO3/c1-10(18)13(16)8-4-5-9-17-14(19)11-6-2-3-7-12(11)15(17)20/h2-3,6-7,13H,4-5,8-9H2,1H3
InChIKeyHBCOOZGBTBHXOD-UHFFFAOYSA-N
MW338.20 g/mol
LogP2.81
Rot. Bonds6

About 2-(5-bromo-6-oxoheptyl)isoindole-1,3-dione

2-(5-bromo-6-oxoheptyl)isoindole-1,3-dione (PubChem CID 89147876) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is 2-(5-bromo-6-oxoheptyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(5-bromo-6-oxoheptyl)isoindole-1,3-dione
PubChem CID89147876
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Name2-(5-bromo-6-oxoheptyl)isoindole-1,3-dione
SMILESCC(=O)C(Br)CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H16BrNO3/c1-10(18)13(16)8-4-5-9-17-14(19)11-6-2-3-7-12(11)15(17)20/h2-3,6-7,13H,4-5,8-9H2,1H3
InChIKeyHBCOOZGBTBHXOD-UHFFFAOYSA-N
XLogP2.81
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze 2-(5-bromo-6-oxoheptyl)isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-5-(1,3-dioxoisoindol-2-yl)pentanoyl chloride
CID 89149120
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[(3R)-3-methyl-4-oxopentyl]isoindole-1,3-dione
CID 821234
2-[(4R)-4-bromohexyl]isoindole-1,3-dione
CID 129405384
2-[(3R,4S)-3-hydroxy-4-methyl-5-oxohexyl]isoindole-1,3-dione
CID 59923990
2-(5-methylhexadecyl)isoindole-1,3-dione
CID 70431675
(2S)-5-(1,3-dioxoisoindol-2-yl)-2-hydroxypentanoic acid
CID 22795885
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
2-(4-dimethylphosphorylbutyl)isoindole-1,3-dione
CID 10084995
S-[5-(1,3-dioxoisoindol-2-yl)pentyl] ethanethioate
CID 87173921
prop-2-enyl 2-acetyl-5-(1,3-dioxoisoindol-2-yl)pentanoate
CID 69480127

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-6-oxoheptyl)isoindole-1,3-dione?
The IUPAC name of 2-(5-bromo-6-oxoheptyl)isoindole-1,3-dione (CID 89147876) is 2-(5-bromo-6-oxoheptyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(5-bromo-6-oxoheptyl)isoindole-1,3-dione?
The canonical SMILES for 2-(5-bromo-6-oxoheptyl)isoindole-1,3-dione is CC(=O)C(Br)CCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(5-bromo-6-oxoheptyl)isoindole-1,3-dione?
The InChIKey is HBCOOZGBTBHXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3/c1-10(18)13(16)8-4-5-9-17-14(19)11-6-2-3-7-12(11)15(17)20/h2-3,6-7,13H,4-5,8-9H2,1H3.
What are the key properties of 2-(5-bromo-6-oxoheptyl)isoindole-1,3-dione?
2-(5-bromo-6-oxoheptyl)isoindole-1,3-dione has a molecular weight of 338.20 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-6-oxoheptyl)isoindole-1,3-dione is sourced from PubChem (CID 89147876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).