3-[(5-bromo-2-methylphenyl)methyl]-2-methyl-3H-isoindol-1-one

C17H16BrNO — CID 20628497

IUPAC3-[(5-bromo-2-methylphenyl)methyl]-2-methyl-3H-isoindol-1-one
SMILESCc1ccc(Br)cc1CC1c2ccccc2C(=O)N1C
InChIInChI=1S/C17H16BrNO/c1-11-7-8-13(18)9-12(11)10-16-14-5-3-4-6-15(14)17(20)19(16)2/h3-9,16H,10H2,1-2H3
InChIKeyYLBYWEKTVOHDKJ-UHFFFAOYSA-N
MW330.23 g/mol
LogP4.13
Rot. Bonds2

About 3-[(5-bromo-2-methylphenyl)methyl]-2-methyl-3H-isoindol-1-one

3-[(5-bromo-2-methylphenyl)methyl]-2-methyl-3H-isoindol-1-one (PubChem CID 20628497) has the molecular formula C17H16BrNO and a molecular weight of 330.23 g/mol. Its IUPAC name is 3-[(5-bromo-2-methylphenyl)methyl]-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[(5-bromo-2-methylphenyl)methyl]-2-methyl-3H-isoindol-1-one
PubChem CID20628497
Molecular FormulaC17H16BrNO
Molecular Weight330.23 g/mol
Exact Mass329.04
IUPAC Name3-[(5-bromo-2-methylphenyl)methyl]-2-methyl-3H-isoindol-1-one
SMILESCc1ccc(Br)cc1CC1c2ccccc2C(=O)N1C
InChIInChI=1S/C17H16BrNO/c1-11-7-8-13(18)9-12(11)10-16-14-5-3-4-6-15(14)17(20)19(16)2/h3-9,16H,10H2,1-2H3
InChIKeyYLBYWEKTVOHDKJ-UHFFFAOYSA-N
XLogP4.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-bromo-2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one
CID 25266664
2-(1-phenylpropan-2-yl)-1H-isoindole-1,3(2H)-dione
CID 2912769
4-Bromoisoindolin-1-one
CID 21907509
4-bromo-N-(4-phenylbutan-2-yl)benzamide
CID 2903019
2-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
CID 50943089
2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
CID 50943163
2-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide
CID 67191629
4-Bromo-N-methylphthalimide
CID 790105
(5-Bromo-2,3,4-trimethylphenyl)(pyrrolidin-1-yl)methanone
CID 737470
1-(4-Bromobenzoyl)-2-phenylpyrrolidine-2-carbonitrile
CID 2885882
3-(4-bromophenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 3496742
3,4-Dibromo-N-methyl-N-(1-methyl-1-aza-spiro[4.5]dec-6-yl)-benzamide
CID 14548221

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methylphenyl)methyl]-2-methyl-3H-isoindol-1-one?
The IUPAC name of 3-[(5-bromo-2-methylphenyl)methyl]-2-methyl-3H-isoindol-1-one (CID 20628497) is 3-[(5-bromo-2-methylphenyl)methyl]-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 3-[(5-bromo-2-methylphenyl)methyl]-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 3-[(5-bromo-2-methylphenyl)methyl]-2-methyl-3H-isoindol-1-one is Cc1ccc(Br)cc1CC1c2ccccc2C(=O)N1C.
What is the InChIKey of 3-[(5-bromo-2-methylphenyl)methyl]-2-methyl-3H-isoindol-1-one?
The InChIKey is YLBYWEKTVOHDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO/c1-11-7-8-13(18)9-12(11)10-16-14-5-3-4-6-15(14)17(20)19(16)2/h3-9,16H,10H2,1-2H3.
What are the key properties of 3-[(5-bromo-2-methylphenyl)methyl]-2-methyl-3H-isoindol-1-one?
3-[(5-bromo-2-methylphenyl)methyl]-2-methyl-3H-isoindol-1-one has a molecular weight of 330.23 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methylphenyl)methyl]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 20628497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).