2-[(1S)-5-bromo-1-methyl-3-oxo-1H-isoindol-2-yl]-N,N-dimethylacetamide

C13H15BrN2O2 — CID 125486013

IUPAC2-[(1S)-5-bromo-1-methyl-3-oxo-1H-isoindol-2-yl]-N,N-dimethylacetamide
SMILESC[C@H]1c2ccc(Br)cc2C(=O)N1CC(=O)N(C)C
InChIInChI=1S/C13H15BrN2O2/c1-8-10-5-4-9(14)6-11(10)13(18)16(8)7-12(17)15(2)3/h4-6,8H,7H2,1-3H3/t8-/m0/s1
InChIKeyGMAQWSFWIGLOLW-QMMMGPOBSA-N
MW311.18 g/mol
LogP2.05
Rot. Bonds2

About 2-[(1S)-5-bromo-1-methyl-3-oxo-1H-isoindol-2-yl]-N,N-dimethylacetamide

2-[(1S)-5-bromo-1-methyl-3-oxo-1H-isoindol-2-yl]-N,N-dimethylacetamide (PubChem CID 125486013) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 2-[(1S)-5-bromo-1-methyl-3-oxo-1H-isoindol-2-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(1S)-5-bromo-1-methyl-3-oxo-1H-isoindol-2-yl]-N,N-dimethylacetamide
PubChem CID125486013
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name2-[(1S)-5-bromo-1-methyl-3-oxo-1H-isoindol-2-yl]-N,N-dimethylacetamide
SMILESC[C@H]1c2ccc(Br)cc2C(=O)N1CC(=O)N(C)C
InChIInChI=1S/C13H15BrN2O2/c1-8-10-5-4-9(14)6-11(10)13(18)16(8)7-12(17)15(2)3/h4-6,8H,7H2,1-3H3/t8-/m0/s1
InChIKeyGMAQWSFWIGLOLW-QMMMGPOBSA-N
XLogP2.05
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-Bromo-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione
CID 44435680
4-Bromoisoindolin-1-one
CID 21907509
4-Bromophthalimide
CID 236018
4-bromo-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 4785801
4-Bromo-N-methylphthalimide
CID 790105
3-(4-bromo-1-oxo-2,3-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione
CID 131986901
4-Bromo-2,N-dimethyl-N-(1-methyl-1-aza-spiro[4.5]dec-6-yl)-benzamide
CID 14548225
1,3-Dioxo-N-diethyl-2-isoindolineacetamide
CID 52946
5-bromo-2,3-dihydro-1H-isoindol-1-one
CID 22607119
4-bromo-2-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1H-isoindole-1,3-dione
CID 131999631
2-(2-Bromobenzyl)isoindoline-1,3-dione
CID 334063
3-(5-Bromo-1,3-dioxo-1,3-dihydro-2H-isoindol-2-YL)-N~1~-cyclohexylpropanamide
CID 6456979

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-bromo-1-methyl-3-oxo-1H-isoindol-2-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(1S)-5-bromo-1-methyl-3-oxo-1H-isoindol-2-yl]-N,N-dimethylacetamide (CID 125486013) is 2-[(1S)-5-bromo-1-methyl-3-oxo-1H-isoindol-2-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(1S)-5-bromo-1-methyl-3-oxo-1H-isoindol-2-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(1S)-5-bromo-1-methyl-3-oxo-1H-isoindol-2-yl]-N,N-dimethylacetamide is C[C@H]1c2ccc(Br)cc2C(=O)N1CC(=O)N(C)C.
What is the InChIKey of 2-[(1S)-5-bromo-1-methyl-3-oxo-1H-isoindol-2-yl]-N,N-dimethylacetamide?
The InChIKey is GMAQWSFWIGLOLW-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-8-10-5-4-9(14)6-11(10)13(18)16(8)7-12(17)15(2)3/h4-6,8H,7H2,1-3H3/t8-/m0/s1.
What are the key properties of 2-[(1S)-5-bromo-1-methyl-3-oxo-1H-isoindol-2-yl]-N,N-dimethylacetamide?
2-[(1S)-5-bromo-1-methyl-3-oxo-1H-isoindol-2-yl]-N,N-dimethylacetamide has a molecular weight of 311.18 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-bromo-1-methyl-3-oxo-1H-isoindol-2-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 125486013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).