5-(4-bromophenyl)-2,3-dimethyl-1-pyrrolidin-1-ylpentane-1,5-dione

C17H22BrNO2 — CID 10315982

IUPAC5-(4-bromophenyl)-2,3-dimethyl-1-pyrrolidin-1-ylpentane-1,5-dione
SMILESCC(CC(=O)c1ccc(Br)cc1)C(C)C(=O)N1CCCC1
InChIInChI=1S/C17H22BrNO2/c1-12(13(2)17(21)19-9-3-4-10-19)11-16(20)14-5-7-15(18)8-6-14/h5-8,12-13H,3-4,9-11H2,1-2H3
InChIKeyCLCQSODOOHXSCD-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.92
Rot. Bonds5

About 5-(4-bromophenyl)-2,3-dimethyl-1-pyrrolidin-1-ylpentane-1,5-dione

5-(4-bromophenyl)-2,3-dimethyl-1-pyrrolidin-1-ylpentane-1,5-dione (PubChem CID 10315982) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2,3-dimethyl-1-pyrrolidin-1-ylpentane-1,5-dione.

Molecular Properties

Compound Name5-(4-bromophenyl)-2,3-dimethyl-1-pyrrolidin-1-ylpentane-1,5-dione
PubChem CID10315982
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Name5-(4-bromophenyl)-2,3-dimethyl-1-pyrrolidin-1-ylpentane-1,5-dione
SMILESCC(CC(=O)c1ccc(Br)cc1)C(C)C(=O)N1CCCC1
InChIInChI=1S/C17H22BrNO2/c1-12(13(2)17(21)19-9-3-4-10-19)11-16(20)14-5-7-15(18)8-6-14/h5-8,12-13H,3-4,9-11H2,1-2H3
InChIKeyCLCQSODOOHXSCD-UHFFFAOYSA-N
XLogP3.92
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzamide
CID 51147959
(2S,3R)-3-(4-bromophenyl)-5-oxo-5-phenyl-2-(piperidine-1-carbonyl)pentanenitrile
CID 979988
1-(4-bromophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylethanone
CID 4572688
(2S)-1-[4-(4-bromophenyl)-2-methyl-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 54569534
(3S)-1-(4-bromophenyl)-3-methylhexane-1,5-dione
CID 51567159
1-[4-[2-(4-bromophenyl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796892
(2S)-2-amino-1-[4-(4-bromobenzoyl)piperazin-1-yl]-3-methylbutan-1-one;hydrochloride
CID 119309545
(2R)-2-[4-(4-bromophenyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 8587224
1-(4-bromophenyl)-3-phenylbutan-1-one
CID 143974800
(2-oxo-2-pyrrolidin-1-ylethyl) (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8880017
5-(4-bromophenyl)-5-oxo-N-(2-oxo-2-piperidin-1-ylethyl)pentanamide
CID 110633482
3-(4-bromophenyl)-1-hydroxy-3-oxopropane-1-sulfonic acid
CID 46929386

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-2,3-dimethyl-1-pyrrolidin-1-ylpentane-1,5-dione?
The IUPAC name of 5-(4-bromophenyl)-2,3-dimethyl-1-pyrrolidin-1-ylpentane-1,5-dione (CID 10315982) is 5-(4-bromophenyl)-2,3-dimethyl-1-pyrrolidin-1-ylpentane-1,5-dione.
What is the SMILES notation for 5-(4-bromophenyl)-2,3-dimethyl-1-pyrrolidin-1-ylpentane-1,5-dione?
The canonical SMILES for 5-(4-bromophenyl)-2,3-dimethyl-1-pyrrolidin-1-ylpentane-1,5-dione is CC(CC(=O)c1ccc(Br)cc1)C(C)C(=O)N1CCCC1.
What is the InChIKey of 5-(4-bromophenyl)-2,3-dimethyl-1-pyrrolidin-1-ylpentane-1,5-dione?
The InChIKey is CLCQSODOOHXSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-12(13(2)17(21)19-9-3-4-10-19)11-16(20)14-5-7-15(18)8-6-14/h5-8,12-13H,3-4,9-11H2,1-2H3.
What are the key properties of 5-(4-bromophenyl)-2,3-dimethyl-1-pyrrolidin-1-ylpentane-1,5-dione?
5-(4-bromophenyl)-2,3-dimethyl-1-pyrrolidin-1-ylpentane-1,5-dione has a molecular weight of 352.27 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-2,3-dimethyl-1-pyrrolidin-1-ylpentane-1,5-dione is sourced from PubChem (CID 10315982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).