5-bromo-3-methyl-1H-isoindole

C9H8BrN — CID 20744879

IUPAC5-bromo-3-methyl-1H-isoindole
SMILESCC1=NCc2ccc(Br)cc21
InChIInChI=1S/C9H8BrN/c1-6-9-4-8(10)3-2-7(9)5-11-6/h2-4H,5H2,1H3
InChIKeyHHLVLMMMAWZWRQ-UHFFFAOYSA-N
MW210.07 g/mol
LogP2.77
Rot. Bonds

About 5-bromo-3-methyl-1H-isoindole

5-bromo-3-methyl-1H-isoindole (PubChem CID 20744879) has the molecular formula C9H8BrN and a molecular weight of 210.07 g/mol. Its IUPAC name is 5-bromo-3-methyl-1H-isoindole.

Molecular Properties

Compound Name5-bromo-3-methyl-1H-isoindole
PubChem CID20744879
Molecular FormulaC9H8BrN
Molecular Weight210.07 g/mol
Exact Mass208.98
IUPAC Name5-bromo-3-methyl-1H-isoindole
SMILESCC1=NCc2ccc(Br)cc21
InChIInChI=1S/C9H8BrN/c1-6-9-4-8(10)3-2-7(9)5-11-6/h2-4H,5H2,1H3
InChIKeyHHLVLMMMAWZWRQ-UHFFFAOYSA-N
XLogP2.77
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.07
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-1H-isoindole?
The IUPAC name of 5-bromo-3-methyl-1H-isoindole (CID 20744879) is 5-bromo-3-methyl-1H-isoindole.
What is the SMILES notation for 5-bromo-3-methyl-1H-isoindole?
The canonical SMILES for 5-bromo-3-methyl-1H-isoindole is CC1=NCc2ccc(Br)cc21.
What is the InChIKey of 5-bromo-3-methyl-1H-isoindole?
The InChIKey is HHLVLMMMAWZWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN/c1-6-9-4-8(10)3-2-7(9)5-11-6/h2-4H,5H2,1H3.
What are the key properties of 5-bromo-3-methyl-1H-isoindole?
5-bromo-3-methyl-1H-isoindole has a molecular weight of 210.07 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-1H-isoindole is sourced from PubChem (CID 20744879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).