3-[4-bromo-5-(bromomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C14H12Br2N2O3 — CID 168871651

IUPAC3-[4-bromo-5-(bromomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CBr)c(Br)c3C2=O)C(=O)N1
InChIInChI=1S/C14H12Br2N2O3/c15-5-7-1-2-8-6-18(14(21)11(8)12(7)16)9-3-4-10(19)17-13(9)20/h1-2,9H,3-6H2,(H,17,19,20)
InChIKeyLEXRSTRNCPXXAN-UHFFFAOYSA-N
MW416.07 g/mol
LogP2.11
Rot. Bonds2

About 3-[4-bromo-5-(bromomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4-bromo-5-(bromomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 168871651) has the molecular formula C14H12Br2N2O3 and a molecular weight of 416.07 g/mol. Its IUPAC name is 3-[4-bromo-5-(bromomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-bromo-5-(bromomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID168871651
Molecular FormulaC14H12Br2N2O3
Molecular Weight416.07 g/mol
Exact Mass413.92
IUPAC Name3-[4-bromo-5-(bromomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CBr)c(Br)c3C2=O)C(=O)N1
InChIInChI=1S/C14H12Br2N2O3/c15-5-7-1-2-8-6-18(14(21)11(8)12(7)16)9-3-4-10(19)17-13(9)20/h1-2,9H,3-6H2,(H,17,19,20)
InChIKeyLEXRSTRNCPXXAN-UHFFFAOYSA-N
XLogP2.11
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.07
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-bromo-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167342479
3-(5-bromo-4-cyclopropyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342219
5-bromo-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-4-carboxamide
CID 167342093
3-[5-(dimethylamino)-4-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167342441
4-bromo-7-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168870781
3-(3-oxo-4-phenyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 156502012
3-(4,5-dimethoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342225
4-chloro-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonitrile
CID 167342017
2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindole-5-carboxylic acid
CID 167342511
3-[5-chloro-4-(dimethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167342407
3-(4-bromo-6-cyclopropyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342291
3-[4-(4,8-diazabicyclo[5.1.0]octan-8-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719888

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-5-(bromomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-bromo-5-(bromomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 168871651) is 3-[4-bromo-5-(bromomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-bromo-5-(bromomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-bromo-5-(bromomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(CBr)c(Br)c3C2=O)C(=O)N1.
What is the InChIKey of 3-[4-bromo-5-(bromomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is LEXRSTRNCPXXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2O3/c15-5-7-1-2-8-6-18(14(21)11(8)12(7)16)9-3-4-10(19)17-13(9)20/h1-2,9H,3-6H2,(H,17,19,20).
What are the key properties of 3-[4-bromo-5-(bromomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-bromo-5-(bromomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 416.07 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-5-(bromomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 168871651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).