(3S)-3-(5-bromoisoindol-2-yl)-3-methylpiperidine-2,6-dione

C14H13BrN2O2 — CID 67019695

IUPAC(3S)-3-(5-bromoisoindol-2-yl)-3-methylpiperidine-2,6-dione
SMILESC[C@]1(n2cc3ccc(Br)cc3c2)CCC(=O)NC1=O
InChIInChI=1S/C14H13BrN2O2/c1-14(5-4-12(18)16-13(14)19)17-7-9-2-3-11(15)6-10(9)8-17/h2-3,6-8H,4-5H2,1H3,(H,16,18,19)/t14-/m0/s1
InChIKeyRKLZXYIXNYGELQ-AWEZNQCLSA-N
MW321.17 g/mol
LogP2.56
Rot. Bonds1

About (3S)-3-(5-bromoisoindol-2-yl)-3-methylpiperidine-2,6-dione

(3S)-3-(5-bromoisoindol-2-yl)-3-methylpiperidine-2,6-dione (PubChem CID 67019695) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is (3S)-3-(5-bromoisoindol-2-yl)-3-methylpiperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-(5-bromoisoindol-2-yl)-3-methylpiperidine-2,6-dione
PubChem CID67019695
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name(3S)-3-(5-bromoisoindol-2-yl)-3-methylpiperidine-2,6-dione
SMILESC[C@]1(n2cc3ccc(Br)cc3c2)CCC(=O)NC1=O
InChIInChI=1S/C14H13BrN2O2/c1-14(5-4-12(18)16-13(14)19)17-7-9-2-3-11(15)6-10(9)8-17/h2-3,6-8H,4-5H2,1H3,(H,16,18,19)/t14-/m0/s1
InChIKeyRKLZXYIXNYGELQ-AWEZNQCLSA-N
XLogP2.56
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-bromoisoindol-2-yl)-3-methylpiperidine-2,6-dione?
The IUPAC name of (3S)-3-(5-bromoisoindol-2-yl)-3-methylpiperidine-2,6-dione (CID 67019695) is (3S)-3-(5-bromoisoindol-2-yl)-3-methylpiperidine-2,6-dione.
What is the SMILES notation for (3S)-3-(5-bromoisoindol-2-yl)-3-methylpiperidine-2,6-dione?
The canonical SMILES for (3S)-3-(5-bromoisoindol-2-yl)-3-methylpiperidine-2,6-dione is C[C@]1(n2cc3ccc(Br)cc3c2)CCC(=O)NC1=O.
What is the InChIKey of (3S)-3-(5-bromoisoindol-2-yl)-3-methylpiperidine-2,6-dione?
The InChIKey is RKLZXYIXNYGELQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-14(5-4-12(18)16-13(14)19)17-7-9-2-3-11(15)6-10(9)8-17/h2-3,6-8H,4-5H2,1H3,(H,16,18,19)/t14-/m0/s1.
What are the key properties of (3S)-3-(5-bromoisoindol-2-yl)-3-methylpiperidine-2,6-dione?
(3S)-3-(5-bromoisoindol-2-yl)-3-methylpiperidine-2,6-dione has a molecular weight of 321.17 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5-bromoisoindol-2-yl)-3-methylpiperidine-2,6-dione is sourced from PubChem (CID 67019695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).