methyl 7-bromo-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxylate

C15H13BrN2O5 — CID 166074332

IUPACmethyl 7-bromo-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C15H13BrN2O5/c1-23-15(22)7-4-8-9(10(16)5-7)6-18(14(8)21)11-2-3-12(19)17-13(11)20/h4-5,11H,2-3,6H2,1H3,(H,17,19,20)
InChIKeyXKRAEQMNQLYXES-UHFFFAOYSA-N
MW381.18 g/mol
LogP1.00
Rot. Bonds2

About methyl 7-bromo-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxylate

methyl 7-bromo-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxylate (PubChem CID 166074332) has the molecular formula C15H13BrN2O5 and a molecular weight of 381.18 g/mol. Its IUPAC name is methyl 7-bromo-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxylate
PubChem CID166074332
Molecular FormulaC15H13BrN2O5
Molecular Weight381.18 g/mol
Exact Mass380.00
IUPAC Namemethyl 7-bromo-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C15H13BrN2O5/c1-23-15(22)7-4-8-9(10(16)5-7)6-18(14(8)21)11-2-3-12(19)17-13(11)20/h4-5,11H,2-3,6H2,1H3,(H,17,19,20)
InChIKeyXKRAEQMNQLYXES-UHFFFAOYSA-N
XLogP1.00
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.18
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 7-bromo-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 178078015
methyl 2-(2,6-dioxopiperidin-3-yl)-6-(hydroxymethyl)-1-oxo-3H-isoindole-5-carboxylate
CID 171588190
methyl 2-(2,6-dioxopiperidin-3-yl)-6-formyl-3-oxo-1H-isoindole-5-carboxylate
CID 164919984
3-(5-fluoro-7-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167273533
N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide
CID 155761911
methyl 6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-methylpyridine-3-carboxylate
CID 167906136
3-(6-bromo-7-fluoro-4-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 171641221
2-[[2-(2,6-dioxopiperidin-3-yl)-7-iodo-3-oxo-1H-isoindol-5-yl]amino]acetamide
CID 156528081
methyl 5-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]pyridine-3-carboxylate
CID 167908357
tert-butyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441784
3-[7-[3-(2-methoxyethoxy)propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 147558760
3-[6-[4-(dimethoxymethyl)piperidin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165138113

Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxylate?
The IUPAC name of methyl 7-bromo-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxylate (CID 166074332) is methyl 7-bromo-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxylate.
What is the SMILES notation for methyl 7-bromo-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxylate?
The canonical SMILES for methyl 7-bromo-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxylate is COC(=O)c1cc(Br)c2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2.
What is the InChIKey of methyl 7-bromo-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxylate?
The InChIKey is XKRAEQMNQLYXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O5/c1-23-15(22)7-4-8-9(10(16)5-7)6-18(14(8)21)11-2-3-12(19)17-13(11)20/h4-5,11H,2-3,6H2,1H3,(H,17,19,20).
What are the key properties of methyl 7-bromo-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxylate?
methyl 7-bromo-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxylate has a molecular weight of 381.18 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxylate is sourced from PubChem (CID 166074332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).