4-bromo-2-methyl-3H-isoindol-1-one;6-bromo-2-methyl-3H-isoindol-1-one;ethane

C22H28Br2N2O2 — CID 142597111

IUPAC4-bromo-2-methyl-3H-isoindol-1-one;6-bromo-2-methyl-3H-isoindol-1-one;ethane
SMILESCC.CC.CN1Cc2c(Br)cccc2C1=O.CN1Cc2ccc(Br)cc2C1=O
InChIInChI=1S/2C9H8BrNO.2C2H6/c1-11-5-6-2-3-7(10)4-8(6)9(11)12;1-11-5-7-6(9(11)12)3-2-4-8(7)10;2*1-2/h2*2-4H,5H2,1H3;2*1-2H3
InChIKeyYCOIRWINWRHIMI-UHFFFAOYSA-N
MW512.29 g/mol
LogP6.12
Rot. Bonds

About 4-bromo-2-methyl-3H-isoindol-1-one;6-bromo-2-methyl-3H-isoindol-1-one;ethane

4-bromo-2-methyl-3H-isoindol-1-one;6-bromo-2-methyl-3H-isoindol-1-one;ethane (PubChem CID 142597111) has the molecular formula C22H28Br2N2O2 and a molecular weight of 512.29 g/mol. Its IUPAC name is 4-bromo-2-methyl-3H-isoindol-1-one;6-bromo-2-methyl-3H-isoindol-1-one;ethane.

Molecular Properties

Compound Name4-bromo-2-methyl-3H-isoindol-1-one;6-bromo-2-methyl-3H-isoindol-1-one;ethane
PubChem CID142597111
Molecular FormulaC22H28Br2N2O2
Molecular Weight512.29 g/mol
Exact Mass510.05
IUPAC Name4-bromo-2-methyl-3H-isoindol-1-one;6-bromo-2-methyl-3H-isoindol-1-one;ethane
SMILESCC.CC.CN1Cc2c(Br)cccc2C1=O.CN1Cc2ccc(Br)cc2C1=O
InChIInChI=1S/2C9H8BrNO.2C2H6/c1-11-5-6-2-3-7(10)4-8(6)9(11)12;1-11-5-7-6(9(11)12)3-2-4-8(7)10;2*1-2/h2*2-4H,5H2,1H3;2*1-2H3
InChIKeyYCOIRWINWRHIMI-UHFFFAOYSA-N
XLogP6.12
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.29
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-3H-isoindol-1-one;6-bromo-2-methyl-3H-isoindol-1-one;ethane?
The IUPAC name of 4-bromo-2-methyl-3H-isoindol-1-one;6-bromo-2-methyl-3H-isoindol-1-one;ethane (CID 142597111) is 4-bromo-2-methyl-3H-isoindol-1-one;6-bromo-2-methyl-3H-isoindol-1-one;ethane.
What is the SMILES notation for 4-bromo-2-methyl-3H-isoindol-1-one;6-bromo-2-methyl-3H-isoindol-1-one;ethane?
The canonical SMILES for 4-bromo-2-methyl-3H-isoindol-1-one;6-bromo-2-methyl-3H-isoindol-1-one;ethane is CC.CC.CN1Cc2c(Br)cccc2C1=O.CN1Cc2ccc(Br)cc2C1=O.
What is the InChIKey of 4-bromo-2-methyl-3H-isoindol-1-one;6-bromo-2-methyl-3H-isoindol-1-one;ethane?
The InChIKey is YCOIRWINWRHIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H8BrNO.2C2H6/c1-11-5-6-2-3-7(10)4-8(6)9(11)12;1-11-5-7-6(9(11)12)3-2-4-8(7)10;2*1-2/h2*2-4H,5H2,1H3;2*1-2H3.
What are the key properties of 4-bromo-2-methyl-3H-isoindol-1-one;6-bromo-2-methyl-3H-isoindol-1-one;ethane?
4-bromo-2-methyl-3H-isoindol-1-one;6-bromo-2-methyl-3H-isoindol-1-one;ethane has a molecular weight of 512.29 g/mol, XLogP of 6.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-3H-isoindol-1-one;6-bromo-2-methyl-3H-isoindol-1-one;ethane is sourced from PubChem (CID 142597111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).