1-[2-(3-bromophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione

C14H16BrNO3 — CID 111969248

IUPAC1-[2-(3-bromophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione
SMILESCC1C(=O)N(CC(O)c2cccc(Br)c2)C(=O)C1C
InChIInChI=1S/C14H16BrNO3/c1-8-9(2)14(19)16(13(8)18)7-12(17)10-4-3-5-11(15)6-10/h3-6,8-9,12,17H,7H2,1-2H3
InChIKeyDMROJBKRMXOPLA-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.12
Rot. Bonds3

About 1-[2-(3-bromophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione

1-[2-(3-bromophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione (PubChem CID 111969248) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione
PubChem CID111969248
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name1-[2-(3-bromophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione
SMILESCC1C(=O)N(CC(O)c2cccc(Br)c2)C(=O)C1C
InChIInChI=1S/C14H16BrNO3/c1-8-9(2)14(19)16(13(8)18)7-12(17)10-4-3-5-11(15)6-10/h3-6,8-9,12,17H,7H2,1-2H3
InChIKeyDMROJBKRMXOPLA-UHFFFAOYSA-N
XLogP2.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-chlorophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 111969239
(3S,4R)-1-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 99107338
1-(3-bromophenyl)-2-(2,6-dimethylmorpholin-4-yl)ethanol
CID 110885591
2-(aziridin-1-yl)-1-(3-bromophenyl)ethanol
CID 82130110
1-[2-(4-ethylphenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79181723
1-[(3-bromophenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 59017825
1-[4-[2-(3-bromophenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone
CID 110885594
1-(3-bromophenyl)-2-[4-(dimethylamino)piperidin-1-yl]ethanol
CID 110898476
1-(3-bromophenyl)butan-1-ol
CID 18417756
(3S)-3-(3-bromophenyl)-3-hydroxypropanoic acid
CID 11673188
1-(3-bromophenyl)-4-methylpentan-1-ol
CID 62608745
(1R)-1-(3-bromophenyl)-2-(methylamino)ethanol
CID 39247726

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione?
The IUPAC name of 1-[2-(3-bromophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione (CID 111969248) is 1-[2-(3-bromophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-(3-bromophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-(3-bromophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione is CC1C(=O)N(CC(O)c2cccc(Br)c2)C(=O)C1C.
What is the InChIKey of 1-[2-(3-bromophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione?
The InChIKey is DMROJBKRMXOPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-8-9(2)14(19)16(13(8)18)7-12(17)10-4-3-5-11(15)6-10/h3-6,8-9,12,17H,7H2,1-2H3.
What are the key properties of 1-[2-(3-bromophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione?
1-[2-(3-bromophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione has a molecular weight of 326.19 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)-2-hydroxyethyl]-3,4-dimethylpyrrolidine-2,5-dione is sourced from PubChem (CID 111969248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).