6-bromo-3-methoxy-1H-isoindole

C9H8BrNO — CID 153140514

IUPAC6-bromo-3-methoxy-1H-isoindole
SMILESCOC1=NCc2cc(Br)ccc21
InChIInChI=1S/C9H8BrNO/c1-12-9-8-3-2-7(10)4-6(8)5-11-9/h2-4H,5H2,1H3
InChIKeyVYNPJPZCBYVYTO-UHFFFAOYSA-N
MW226.07 g/mol
LogP2.36
Rot. Bonds

About 6-bromo-3-methoxy-1H-isoindole

6-bromo-3-methoxy-1H-isoindole (PubChem CID 153140514) has the molecular formula C9H8BrNO and a molecular weight of 226.07 g/mol. Its IUPAC name is 6-bromo-3-methoxy-1H-isoindole.

Molecular Properties

Compound Name6-bromo-3-methoxy-1H-isoindole
PubChem CID153140514
Molecular FormulaC9H8BrNO
Molecular Weight226.07 g/mol
Exact Mass224.98
IUPAC Name6-bromo-3-methoxy-1H-isoindole
SMILESCOC1=NCc2cc(Br)ccc21
InChIInChI=1S/C9H8BrNO/c1-12-9-8-3-2-7(10)4-6(8)5-11-9/h2-4H,5H2,1H3
InChIKeyVYNPJPZCBYVYTO-UHFFFAOYSA-N
XLogP2.36
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.07
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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5-bromo-3-methyl-1H-isoindole
CID 20744879
6-bromo-1,3-dimethyl-3,4-dihydroisoquinoline
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CID 16754305
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4-bromo-2-methoxy-1-phenylbenzene
CID 18379655
3,10-dibromo-5,6,12,13-tetrahydronaphtho[1,2-b]phenanthrene;2,5-dimethyl-1,3,4-oxadiazole
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methyl 6-bromo-3-oxo-1,2-dihydroindene-2-carboxylate
CID 23158180

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-methoxy-1H-isoindole?
The IUPAC name of 6-bromo-3-methoxy-1H-isoindole (CID 153140514) is 6-bromo-3-methoxy-1H-isoindole.
What is the SMILES notation for 6-bromo-3-methoxy-1H-isoindole?
The canonical SMILES for 6-bromo-3-methoxy-1H-isoindole is COC1=NCc2cc(Br)ccc21.
What is the InChIKey of 6-bromo-3-methoxy-1H-isoindole?
The InChIKey is VYNPJPZCBYVYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO/c1-12-9-8-3-2-7(10)4-6(8)5-11-9/h2-4H,5H2,1H3.
What are the key properties of 6-bromo-3-methoxy-1H-isoindole?
6-bromo-3-methoxy-1H-isoindole has a molecular weight of 226.07 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-methoxy-1H-isoindole is sourced from PubChem (CID 153140514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).