2-(3-bromo-2,4-dioxopentan-3-yl)oxyisoindole-1,3-dione

C13H10BrNO5 — CID 72793355

IUPAC2-(3-bromo-2,4-dioxopentan-3-yl)oxyisoindole-1,3-dione
SMILESCC(=O)C(Br)(ON1C(=O)c2ccccc2C1=O)C(C)=O
InChIInChI=1S/C13H10BrNO5/c1-7(16)13(14,8(2)17)20-15-11(18)9-5-3-4-6-10(9)12(15)19/h3-6H,1-2H3
InChIKeyZUROKHXVATZFDK-UHFFFAOYSA-N
MW340.13 g/mol
LogP1.48
Rot. Bonds4

About 2-(3-bromo-2,4-dioxopentan-3-yl)oxyisoindole-1,3-dione

2-(3-bromo-2,4-dioxopentan-3-yl)oxyisoindole-1,3-dione (PubChem CID 72793355) has the molecular formula C13H10BrNO5 and a molecular weight of 340.13 g/mol. Its IUPAC name is 2-(3-bromo-2,4-dioxopentan-3-yl)oxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-bromo-2,4-dioxopentan-3-yl)oxyisoindole-1,3-dione
PubChem CID72793355
Molecular FormulaC13H10BrNO5
Molecular Weight340.13 g/mol
Exact Mass338.97
IUPAC Name2-(3-bromo-2,4-dioxopentan-3-yl)oxyisoindole-1,3-dione
SMILESCC(=O)C(Br)(ON1C(=O)c2ccccc2C1=O)C(C)=O
InChIInChI=1S/C13H10BrNO5/c1-7(16)13(14,8(2)17)20-15-11(18)9-5-3-4-6-10(9)12(15)19/h3-6H,1-2H3
InChIKeyZUROKHXVATZFDK-UHFFFAOYSA-N
XLogP1.48
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.13
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(3-bromo-2,4-dioxopentan-3-yl)oxyisoindole-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

bis(1,3-dioxoisoindol-2-yl) oxalate
CID 13423760
bis(1,3-dioxoisoindol-2-yl) carbonate
CID 12876455
2-aminooxyisoindole-1,3-dione
CID 89054763
2-(4-oxopentoxy)isoindole-1,3-dione
CID 46910149
(1,3-dioxoisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate
CID 164510784
2-(1,3-dioxoisoindol-2-yl)oxyethyl acetate;molecular hydrogen
CID 158595892
O-(1,3-dioxoisoindol-2-yl) benzenecarbothioate
CID 175000687
2-[bis(4-methoxyphenyl)-phenylmethoxy]isoindole-1,3-dione
CID 134565945
(5-bromo-1,3-dioxoisoindol-2-yl) acetate
CID 177183657
2-(1,3-dioxoisoindol-2-yl)oxy-2-oxoethanediazonium
CID 170920036
(1,3-dioxoisoindol-2-yl) 2-bromobenzoate
CID 132508616
2-(2-hydroxypropan-2-yl)isoindole-1,3-dione
CID 10035842

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,4-dioxopentan-3-yl)oxyisoindole-1,3-dione?
The IUPAC name of 2-(3-bromo-2,4-dioxopentan-3-yl)oxyisoindole-1,3-dione (CID 72793355) is 2-(3-bromo-2,4-dioxopentan-3-yl)oxyisoindole-1,3-dione.
What is the SMILES notation for 2-(3-bromo-2,4-dioxopentan-3-yl)oxyisoindole-1,3-dione?
The canonical SMILES for 2-(3-bromo-2,4-dioxopentan-3-yl)oxyisoindole-1,3-dione is CC(=O)C(Br)(ON1C(=O)c2ccccc2C1=O)C(C)=O.
What is the InChIKey of 2-(3-bromo-2,4-dioxopentan-3-yl)oxyisoindole-1,3-dione?
The InChIKey is ZUROKHXVATZFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO5/c1-7(16)13(14,8(2)17)20-15-11(18)9-5-3-4-6-10(9)12(15)19/h3-6H,1-2H3.
What are the key properties of 2-(3-bromo-2,4-dioxopentan-3-yl)oxyisoindole-1,3-dione?
2-(3-bromo-2,4-dioxopentan-3-yl)oxyisoindole-1,3-dione has a molecular weight of 340.13 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2,4-dioxopentan-3-yl)oxyisoindole-1,3-dione is sourced from PubChem (CID 72793355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).