6-bromo-2-methyl-3H-isoindol-1-one

C9H8BrNO — CID 46942008

IUPAC6-bromo-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2ccc(Br)cc2C1=O
InChIInChI=1S/C9H8BrNO/c1-11-5-6-2-3-7(10)4-8(6)9(11)12/h2-4H,5H2,1H3
InChIKeyDPUVAXLWVRZASN-UHFFFAOYSA-N
MW226.07 g/mol
LogP2.03
Rot. Bonds

About 6-bromo-2-methyl-3H-isoindol-1-one

6-bromo-2-methyl-3H-isoindol-1-one (PubChem CID 46942008) has the molecular formula C9H8BrNO and a molecular weight of 226.07 g/mol. Its IUPAC name is 6-bromo-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name6-bromo-2-methyl-3H-isoindol-1-one
PubChem CID46942008
Molecular FormulaC9H8BrNO
Molecular Weight226.07 g/mol
Exact Mass224.98
IUPAC Name6-bromo-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2ccc(Br)cc2C1=O
InChIInChI=1S/C9H8BrNO/c1-11-5-6-2-3-7(10)4-8(6)9(11)12/h2-4H,5H2,1H3
InChIKeyDPUVAXLWVRZASN-UHFFFAOYSA-N
XLogP2.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.07
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-methyl-3H-isoindol-1-one?
The IUPAC name of 6-bromo-2-methyl-3H-isoindol-1-one (CID 46942008) is 6-bromo-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 6-bromo-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 6-bromo-2-methyl-3H-isoindol-1-one is CN1Cc2ccc(Br)cc2C1=O.
What is the InChIKey of 6-bromo-2-methyl-3H-isoindol-1-one?
The InChIKey is DPUVAXLWVRZASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO/c1-11-5-6-2-3-7(10)4-8(6)9(11)12/h2-4H,5H2,1H3.
What are the key properties of 6-bromo-2-methyl-3H-isoindol-1-one?
6-bromo-2-methyl-3H-isoindol-1-one has a molecular weight of 226.07 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 46942008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).