(3S)-5-bromo-3-hydroxy-2,3-dihydroisoindol-1-one

C8H6BrNO2 — CID 86314575

IUPAC(3S)-5-bromo-3-hydroxy-2,3-dihydroisoindol-1-one
SMILESO=C1N[C@@H](O)c2cc(Br)ccc21
InChIInChI=1S/C8H6BrNO2/c9-4-1-2-5-6(3-4)8(12)10-7(5)11/h1-3,8,12H,(H,10,11)/t8-/m0/s1
InChIKeyTVBQCEKYWVTSSG-QMMMGPOBSA-N
MW228.04 g/mol
LogP1.18
Rot. Bonds

About (3S)-5-bromo-3-hydroxy-2,3-dihydroisoindol-1-one

(3S)-5-bromo-3-hydroxy-2,3-dihydroisoindol-1-one (PubChem CID 86314575) has the molecular formula C8H6BrNO2 and a molecular weight of 228.04 g/mol. Its IUPAC name is (3S)-5-bromo-3-hydroxy-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name(3S)-5-bromo-3-hydroxy-2,3-dihydroisoindol-1-one
PubChem CID86314575
Molecular FormulaC8H6BrNO2
Molecular Weight228.04 g/mol
Exact Mass226.96
IUPAC Name(3S)-5-bromo-3-hydroxy-2,3-dihydroisoindol-1-one
SMILESO=C1N[C@@H](O)c2cc(Br)ccc21
InChIInChI=1S/C8H6BrNO2/c9-4-1-2-5-6(3-4)8(12)10-7(5)11/h1-3,8,12H,(H,10,11)/t8-/m0/s1
InChIKeyTVBQCEKYWVTSSG-QMMMGPOBSA-N
XLogP1.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.04
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S)-5-bromo-3-hydroxy-2,3-dihydroisoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-5-bromo-3-methyl-2,3-dihydroisoindol-1-one
CID 146160555
3-hydroxy-5-phenyl-2,3-dihydroisoindol-1-one
CID 175436163
(3S)-5-bromo-3-hydroxy-1,3-dihydroindol-2-one
CID 714172
(4S)-6-bromo-4-[(1R)-1-fluoroethyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 170542142
methyl 5-bromo-3-oxo-1,2-dihydroisoindole-1-carboxylate
CID 53375261
(2R)-6-bromo-2-hydroxy-3,4-dihydro-2H-naphthalen-1-one
CID 93493266
8-bromo-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 70654802
(3S)-8-bromo-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 70654800
(3S)-3,5-dibromo-2,3-dihydroinden-1-one
CID 86326332
2-(6-bromo-1-hydroxy-3-oxo-1H-isoindol-2-yl)acetic acid
CID 91444435
8-bromo-1-oxo-2,3,4,5-tetrahydro-2-benzazepine-3-carboxylic acid
CID 84643345
2-(6-bromo-2-formamido-1-hydroxy-3-oxo-1H-inden-2-yl)acetic acid
CID 25100366

Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-3-hydroxy-2,3-dihydroisoindol-1-one?
The IUPAC name of (3S)-5-bromo-3-hydroxy-2,3-dihydroisoindol-1-one (CID 86314575) is (3S)-5-bromo-3-hydroxy-2,3-dihydroisoindol-1-one.
What is the SMILES notation for (3S)-5-bromo-3-hydroxy-2,3-dihydroisoindol-1-one?
The canonical SMILES for (3S)-5-bromo-3-hydroxy-2,3-dihydroisoindol-1-one is O=C1N[C@@H](O)c2cc(Br)ccc21.
What is the InChIKey of (3S)-5-bromo-3-hydroxy-2,3-dihydroisoindol-1-one?
The InChIKey is TVBQCEKYWVTSSG-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H6BrNO2/c9-4-1-2-5-6(3-4)8(12)10-7(5)11/h1-3,8,12H,(H,10,11)/t8-/m0/s1.
What are the key properties of (3S)-5-bromo-3-hydroxy-2,3-dihydroisoindol-1-one?
(3S)-5-bromo-3-hydroxy-2,3-dihydroisoindol-1-one has a molecular weight of 228.04 g/mol, XLogP of 1.18, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-3-hydroxy-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 86314575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).