5-bromo-3-methyl-2,3-dihydroisoindol-1-one

C9H8BrNO — CID 84735752

IUPAC5-bromo-3-methyl-2,3-dihydroisoindol-1-one
SMILESCC1NC(=O)c2ccc(Br)cc21
InChIInChI=1S/C9H8BrNO/c1-5-8-4-6(10)2-3-7(8)9(12)11-5/h2-5H,1H3,(H,11,12)
InChIKeyRDJDCBIHMNWYEC-UHFFFAOYSA-N
MW226.07 g/mol
LogP2.25
Rot. Bonds

About 5-bromo-3-methyl-2,3-dihydroisoindol-1-one

5-bromo-3-methyl-2,3-dihydroisoindol-1-one (PubChem CID 84735752) has the molecular formula C9H8BrNO and a molecular weight of 226.07 g/mol. Its IUPAC name is 5-bromo-3-methyl-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-bromo-3-methyl-2,3-dihydroisoindol-1-one
PubChem CID84735752
Molecular FormulaC9H8BrNO
Molecular Weight226.07 g/mol
Exact Mass224.98
IUPAC Name5-bromo-3-methyl-2,3-dihydroisoindol-1-one
SMILESCC1NC(=O)c2ccc(Br)cc21
InChIInChI=1S/C9H8BrNO/c1-5-8-4-6(10)2-3-7(8)9(12)11-5/h2-5H,1H3,(H,11,12)
InChIKeyRDJDCBIHMNWYEC-UHFFFAOYSA-N
XLogP2.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.07
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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4-Bromophthalimide
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-bromo-3-methyl-2,3-dihydroisoindol-1-one (CID 84735752) is 5-bromo-3-methyl-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-bromo-3-methyl-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-bromo-3-methyl-2,3-dihydroisoindol-1-one is CC1NC(=O)c2ccc(Br)cc21.
What is the InChIKey of 5-bromo-3-methyl-2,3-dihydroisoindol-1-one?
The InChIKey is RDJDCBIHMNWYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO/c1-5-8-4-6(10)2-3-7(8)9(12)11-5/h2-5H,1H3,(H,11,12).
What are the key properties of 5-bromo-3-methyl-2,3-dihydroisoindol-1-one?
5-bromo-3-methyl-2,3-dihydroisoindol-1-one has a molecular weight of 226.07 g/mol, XLogP of 2.25, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 84735752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).