1-[3-(5-bromo-2-methylphenyl)propanoyl]-5,5-dimethylpyrrolidin-3-one

C16H20BrNO2 — CID 115275581

IUPAC1-[3-(5-bromo-2-methylphenyl)propanoyl]-5,5-dimethylpyrrolidin-3-one
SMILESCc1ccc(Br)cc1CCC(=O)N1CC(=O)CC1(C)C
InChIInChI=1S/C16H20BrNO2/c1-11-4-6-13(17)8-12(11)5-7-15(20)18-10-14(19)9-16(18,2)3/h4,6,8H,5,7,9-10H2,1-3H3
InChIKeyJZPGGUVHZMCOBX-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.27
Rot. Bonds3

About 1-[3-(5-bromo-2-methylphenyl)propanoyl]-5,5-dimethylpyrrolidin-3-one

1-[3-(5-bromo-2-methylphenyl)propanoyl]-5,5-dimethylpyrrolidin-3-one (PubChem CID 115275581) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 1-[3-(5-bromo-2-methylphenyl)propanoyl]-5,5-dimethylpyrrolidin-3-one.

Molecular Properties

Compound Name1-[3-(5-bromo-2-methylphenyl)propanoyl]-5,5-dimethylpyrrolidin-3-one
PubChem CID115275581
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Name1-[3-(5-bromo-2-methylphenyl)propanoyl]-5,5-dimethylpyrrolidin-3-one
SMILESCc1ccc(Br)cc1CCC(=O)N1CC(=O)CC1(C)C
InChIInChI=1S/C16H20BrNO2/c1-11-4-6-13(17)8-12(11)5-7-15(20)18-10-14(19)9-16(18,2)3/h4,6,8H,5,7,9-10H2,1-3H3
InChIKeyJZPGGUVHZMCOBX-UHFFFAOYSA-N
XLogP3.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5,5-dimethyl-1-[3-(3-methylphenyl)propanoyl]pyrrolidin-3-one
CID 115275583
1-[3-(4-bromophenyl)propanoyl]-2,2-dimethylpiperidin-4-one
CID 115276092
3-(5-bromo-2-methylphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 175640093
5,5-dimethyl-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-one
CID 115269061
3-(5-bromo-2-methylphenyl)propanamide
CID 175640046
1-[2-(4-bromophenyl)acetyl]-6,6-dimethylpiperidin-3-one
CID 115269490
1-[2-(2,4-difluorophenyl)acetyl]-5,5-dimethylpyrrolidin-3-one
CID 115275550
1-(5-bromo-2-fluorobenzoyl)-5,5-dimethylpyrrolidin-3-one
CID 115275526
3-(5-bromo-2-methylphenyl)-N-methylpropanamide
CID 175640047
1-(3-amino-2,2-dimethylpyrrolidin-1-yl)-2-(5-bromo-2-methylphenyl)ethanone
CID 115275282
1-amino-N-[2-(5-bromo-2-methylphenyl)ethyl]cyclopropane-1-carboxamide
CID 115189978
1-(3,3-dimethylbutanoyl)-5,5-dimethylpyrrolidin-3-one
CID 115275541

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-bromo-2-methylphenyl)propanoyl]-5,5-dimethylpyrrolidin-3-one?
The IUPAC name of 1-[3-(5-bromo-2-methylphenyl)propanoyl]-5,5-dimethylpyrrolidin-3-one (CID 115275581) is 1-[3-(5-bromo-2-methylphenyl)propanoyl]-5,5-dimethylpyrrolidin-3-one.
What is the SMILES notation for 1-[3-(5-bromo-2-methylphenyl)propanoyl]-5,5-dimethylpyrrolidin-3-one?
The canonical SMILES for 1-[3-(5-bromo-2-methylphenyl)propanoyl]-5,5-dimethylpyrrolidin-3-one is Cc1ccc(Br)cc1CCC(=O)N1CC(=O)CC1(C)C.
What is the InChIKey of 1-[3-(5-bromo-2-methylphenyl)propanoyl]-5,5-dimethylpyrrolidin-3-one?
The InChIKey is JZPGGUVHZMCOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c1-11-4-6-13(17)8-12(11)5-7-15(20)18-10-14(19)9-16(18,2)3/h4,6,8H,5,7,9-10H2,1-3H3.
What are the key properties of 1-[3-(5-bromo-2-methylphenyl)propanoyl]-5,5-dimethylpyrrolidin-3-one?
1-[3-(5-bromo-2-methylphenyl)propanoyl]-5,5-dimethylpyrrolidin-3-one has a molecular weight of 338.25 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-bromo-2-methylphenyl)propanoyl]-5,5-dimethylpyrrolidin-3-one is sourced from PubChem (CID 115275581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).