4-bromo-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one

C13H13BrN2O3 — CID 134359464

IUPAC4-bromo-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESO=C1CCC(N2Cc3c(Br)cccc3C2=O)C(O)N1
InChIInChI=1S/C13H13BrN2O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10,12,18H,4-6H2,(H,15,17)
InChIKeyONKYIKIOEPSBAG-UHFFFAOYSA-N
MW325.16 g/mol
LogP1.00
Rot. Bonds1

About 4-bromo-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one

4-bromo-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 134359464) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 4-bromo-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-bromo-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one
PubChem CID134359464
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name4-bromo-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESO=C1CCC(N2Cc3c(Br)cccc3C2=O)C(O)N1
InChIInChI=1S/C13H13BrN2O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10,12,18H,4-6H2,(H,15,17)
InChIKeyONKYIKIOEPSBAG-UHFFFAOYSA-N
XLogP1.00
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-hydroxy-6-oxopiperidin-3-yl)-4-nitro-3H-isoindol-1-one
CID 154548409
2-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-3H-isoindol-1-one
CID 146547624
4-chloro-2-[(3S)-2-hydroxy-7-oxoazepan-3-yl]-3H-isoindol-1-one
CID 163626176
4-(7-bromo-3-oxo-1H-isoindol-2-yl)cyclohexane-1-carboxylic acid
CID 178071977
[4-fluoro-3-[[[2-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]methyl]phenyl] N,N-dimethylcarbamate
CID 130389137
2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(methylsulfanylmethyl)-3H-isoindol-1-one
CID 166845794
N-[2-(2-hydroxy-6-oxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]carbamoyl iodide
CID 156528084
2-(2-hydroxy-6-oxopiperidin-3-yl)-6-piperazin-1-yl-1H-pyrrolo[3,4-c]pyridin-3-one
CID 167241836
3-[7-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(7-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-4-carbonitrile
CID 159539000
5-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 174283336
1-(7-bromo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 131988610
(6aS)-4,6-dihydroxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 154573691

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 4-bromo-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 134359464) is 4-bromo-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 4-bromo-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 4-bromo-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one is O=C1CCC(N2Cc3c(Br)cccc3C2=O)C(O)N1.
What is the InChIKey of 4-bromo-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one?
The InChIKey is ONKYIKIOEPSBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10,12,18H,4-6H2,(H,15,17).
What are the key properties of 4-bromo-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one?
4-bromo-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 325.16 g/mol, XLogP of 1.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 134359464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).