3-(4-bromo-1-oxoisoquinolin-2-yl)piperidine-2,6-dione

C14H11BrN2O3 — CID 175556384

IUPAC3-(4-bromo-1-oxoisoquinolin-2-yl)piperidine-2,6-dione
SMILESO=C1CCC(n2cc(Br)c3ccccc3c2=O)C(=O)N1
InChIInChI=1S/C14H11BrN2O3/c15-10-7-17(11-5-6-12(18)16-13(11)19)14(20)9-4-2-1-3-8(9)10/h1-4,7,11H,5-6H2,(H,16,18,19)
InChIKeyHIYHRPQKGGXCBS-UHFFFAOYSA-N
MW335.16 g/mol
LogP1.74
Rot. Bonds1

About 3-(4-bromo-1-oxoisoquinolin-2-yl)piperidine-2,6-dione

3-(4-bromo-1-oxoisoquinolin-2-yl)piperidine-2,6-dione (PubChem CID 175556384) has the molecular formula C14H11BrN2O3 and a molecular weight of 335.16 g/mol. Its IUPAC name is 3-(4-bromo-1-oxoisoquinolin-2-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(4-bromo-1-oxoisoquinolin-2-yl)piperidine-2,6-dione
PubChem CID175556384
Molecular FormulaC14H11BrN2O3
Molecular Weight335.16 g/mol
Exact Mass334.00
IUPAC Name3-(4-bromo-1-oxoisoquinolin-2-yl)piperidine-2,6-dione
SMILESO=C1CCC(n2cc(Br)c3ccccc3c2=O)C(=O)N1
InChIInChI=1S/C14H11BrN2O3/c15-10-7-17(11-5-6-12(18)16-13(11)19)14(20)9-4-2-1-3-8(9)10/h1-4,7,11H,5-6H2,(H,16,18,19)
InChIKeyHIYHRPQKGGXCBS-UHFFFAOYSA-N
XLogP1.74
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylindol-1-yl)piperidine-2,6-dione
CID 138467080
3-[4-(3-aminopropyl)-1-oxoisoquinolin-2-yl]piperidine-2,6-dione
CID 170353305
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
3-(4-methylindol-1-yl)piperidine-2,6-dione
CID 167418675
4-bromo-7-(bromomethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168870781
3-(9-bromo-2-oxa-3-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-yl)piperidine-2,6-dione
CID 163259137
2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindole-4-carbonitrile
CID 91259268
3-(3-methylidene-1H-isoindol-2-yl)piperidine-2,6-dione
CID 165027847
(3R)-3-(2,5-dioxopyrrolidin-1-yl)piperidine-2,6-dione
CID 121493318

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1-oxoisoquinolin-2-yl)piperidine-2,6-dione?
The IUPAC name of 3-(4-bromo-1-oxoisoquinolin-2-yl)piperidine-2,6-dione (CID 175556384) is 3-(4-bromo-1-oxoisoquinolin-2-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(4-bromo-1-oxoisoquinolin-2-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(4-bromo-1-oxoisoquinolin-2-yl)piperidine-2,6-dione is O=C1CCC(n2cc(Br)c3ccccc3c2=O)C(=O)N1.
What is the InChIKey of 3-(4-bromo-1-oxoisoquinolin-2-yl)piperidine-2,6-dione?
The InChIKey is HIYHRPQKGGXCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O3/c15-10-7-17(11-5-6-12(18)16-13(11)19)14(20)9-4-2-1-3-8(9)10/h1-4,7,11H,5-6H2,(H,16,18,19).
What are the key properties of 3-(4-bromo-1-oxoisoquinolin-2-yl)piperidine-2,6-dione?
3-(4-bromo-1-oxoisoquinolin-2-yl)piperidine-2,6-dione has a molecular weight of 335.16 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1-oxoisoquinolin-2-yl)piperidine-2,6-dione is sourced from PubChem (CID 175556384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).