3-(2-bromo-6-ethyl-4-methylphenyl)-5-methyl-5-propylpyrrolidine-2,4-dione

C17H22BrNO2 — CID 69445001

IUPAC3-(2-bromo-6-ethyl-4-methylphenyl)-5-methyl-5-propylpyrrolidine-2,4-dione
SMILESCCCC1(C)NC(=O)C(c2c(Br)cc(C)cc2CC)C1=O
InChIInChI=1S/C17H22BrNO2/c1-5-7-17(4)15(20)14(16(21)19-17)13-11(6-2)8-10(3)9-12(13)18/h8-9,14H,5-7H2,1-4H3,(H,19,21)
InChIKeyBHGWEXBDIIRALZ-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.66
Rot. Bonds4

About 3-(2-bromo-6-ethyl-4-methylphenyl)-5-methyl-5-propylpyrrolidine-2,4-dione

3-(2-bromo-6-ethyl-4-methylphenyl)-5-methyl-5-propylpyrrolidine-2,4-dione (PubChem CID 69445001) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is 3-(2-bromo-6-ethyl-4-methylphenyl)-5-methyl-5-propylpyrrolidine-2,4-dione.

Molecular Properties

Compound Name3-(2-bromo-6-ethyl-4-methylphenyl)-5-methyl-5-propylpyrrolidine-2,4-dione
PubChem CID69445001
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Name3-(2-bromo-6-ethyl-4-methylphenyl)-5-methyl-5-propylpyrrolidine-2,4-dione
SMILESCCCC1(C)NC(=O)C(c2c(Br)cc(C)cc2CC)C1=O
InChIInChI=1S/C17H22BrNO2/c1-5-7-17(4)15(20)14(16(21)19-17)13-11(6-2)8-10(3)9-12(13)18/h8-9,14H,5-7H2,1-4H3,(H,19,21)
InChIKeyBHGWEXBDIIRALZ-UHFFFAOYSA-N
XLogP3.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-6-ethyl-4-methylphenyl)-5-methyl-5-propylpyrrolidine-2,4-dione?
The IUPAC name of 3-(2-bromo-6-ethyl-4-methylphenyl)-5-methyl-5-propylpyrrolidine-2,4-dione (CID 69445001) is 3-(2-bromo-6-ethyl-4-methylphenyl)-5-methyl-5-propylpyrrolidine-2,4-dione.
What is the SMILES notation for 3-(2-bromo-6-ethyl-4-methylphenyl)-5-methyl-5-propylpyrrolidine-2,4-dione?
The canonical SMILES for 3-(2-bromo-6-ethyl-4-methylphenyl)-5-methyl-5-propylpyrrolidine-2,4-dione is CCCC1(C)NC(=O)C(c2c(Br)cc(C)cc2CC)C1=O.
What is the InChIKey of 3-(2-bromo-6-ethyl-4-methylphenyl)-5-methyl-5-propylpyrrolidine-2,4-dione?
The InChIKey is BHGWEXBDIIRALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-5-7-17(4)15(20)14(16(21)19-17)13-11(6-2)8-10(3)9-12(13)18/h8-9,14H,5-7H2,1-4H3,(H,19,21).
What are the key properties of 3-(2-bromo-6-ethyl-4-methylphenyl)-5-methyl-5-propylpyrrolidine-2,4-dione?
3-(2-bromo-6-ethyl-4-methylphenyl)-5-methyl-5-propylpyrrolidine-2,4-dione has a molecular weight of 352.27 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-6-ethyl-4-methylphenyl)-5-methyl-5-propylpyrrolidine-2,4-dione is sourced from PubChem (CID 69445001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).