4-bromo-7-hydroxy-2-methyl-3H-isoindol-1-one

C9H8BrNO2 — CID 68660902

IUPAC4-bromo-7-hydroxy-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2c(Br)ccc(O)c2C1=O
InChIInChI=1S/C9H8BrNO2/c1-11-4-5-6(10)2-3-7(12)8(5)9(11)13/h2-3,12H,4H2,1H3
InChIKeyIEXSLMQLQGMHJA-UHFFFAOYSA-N
MW242.07 g/mol
LogP1.74
Rot. Bonds

About 4-bromo-7-hydroxy-2-methyl-3H-isoindol-1-one

4-bromo-7-hydroxy-2-methyl-3H-isoindol-1-one (PubChem CID 68660902) has the molecular formula C9H8BrNO2 and a molecular weight of 242.07 g/mol. Its IUPAC name is 4-bromo-7-hydroxy-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name4-bromo-7-hydroxy-2-methyl-3H-isoindol-1-one
PubChem CID68660902
Molecular FormulaC9H8BrNO2
Molecular Weight242.07 g/mol
Exact Mass240.97
IUPAC Name4-bromo-7-hydroxy-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2c(Br)ccc(O)c2C1=O
InChIInChI=1S/C9H8BrNO2/c1-11-4-5-6(10)2-3-7(12)8(5)9(11)13/h2-3,12H,4H2,1H3
InChIKeyIEXSLMQLQGMHJA-UHFFFAOYSA-N
XLogP1.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.07
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-7-hydroxy-2-methyl-2,3-dihydroinden-1-one
CID 71082807
3,4-dibromo-1-methyl-2H-pyrrol-5-one
CID 66815296
(3S)-5-bromo-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 164517324
5-bromo-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 11687510
4-bromo-2-methyl-7-nitro-3H-isoindol-1-one;methyl 1-(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)piperidine-4-carboxylate
CID 160562606
4-bromo-2-methyl-3H-isoindol-1-one;2-methyl-1-oxo-3H-isoindole-4-carbaldehyde
CID 162232983
7-bromo-4-hydroxy-2,3-dihydroinden-1-one
CID 20545961
5-bromo-8-hydroxy-3,4-dihydro-1H-naphthalen-2-one
CID 131392956
4-bromo-2-methyl-3H-isoindol-1-one;6-bromo-2-methyl-3H-isoindol-1-one;ethane
CID 142597111
9-amino-5-bromo-2-methyl-3H-pyrrolo[3,4-b]quinolin-1-one
CID 67485495
4-hydroxy-2-methyl-9-phenylmethoxy-1H-benzo[e]isoindol-3-one
CID 132503975
5-bromo-7-chloro-1,3-dimethyl-4H-quinazolin-2-one
CID 171809907

Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-hydroxy-2-methyl-3H-isoindol-1-one?
The IUPAC name of 4-bromo-7-hydroxy-2-methyl-3H-isoindol-1-one (CID 68660902) is 4-bromo-7-hydroxy-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 4-bromo-7-hydroxy-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 4-bromo-7-hydroxy-2-methyl-3H-isoindol-1-one is CN1Cc2c(Br)ccc(O)c2C1=O.
What is the InChIKey of 4-bromo-7-hydroxy-2-methyl-3H-isoindol-1-one?
The InChIKey is IEXSLMQLQGMHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO2/c1-11-4-5-6(10)2-3-7(12)8(5)9(11)13/h2-3,12H,4H2,1H3.
What are the key properties of 4-bromo-7-hydroxy-2-methyl-3H-isoindol-1-one?
4-bromo-7-hydroxy-2-methyl-3H-isoindol-1-one has a molecular weight of 242.07 g/mol, XLogP of 1.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-hydroxy-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 68660902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).