1-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]propan-2-one

C15H18BrNO2 — CID 79541105

IUPAC1-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]propan-2-one
SMILESCC(=O)CC1CCCN1C(=O)c1ccc(Br)cc1C
InChIInChI=1S/C15H18BrNO2/c1-10-8-12(16)5-6-14(10)15(19)17-7-3-4-13(17)9-11(2)18/h5-6,8,13H,3-4,7,9H2,1-2H3
InChIKeyTVXHWNQJZCIAJP-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.34
Rot. Bonds3

About 1-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]propan-2-one

1-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]propan-2-one (PubChem CID 79541105) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is 1-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]propan-2-one
PubChem CID79541105
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC Name1-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]propan-2-one
SMILESCC(=O)CC1CCCN1C(=O)c1ccc(Br)cc1C
InChIInChI=1S/C15H18BrNO2/c1-10-8-12(16)5-6-14(10)15(19)17-7-3-4-13(17)9-11(2)18/h5-6,8,13H,3-4,7,9H2,1-2H3
InChIKeyTVXHWNQJZCIAJP-UHFFFAOYSA-N
XLogP3.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370883
1-[1-(5-bromo-2-methylbenzoyl)piperidin-2-yl]propan-2-one
CID 79548881
1-[1-(4-bromo-2-fluorobenzoyl)piperidin-2-yl]propan-2-one
CID 79549165
1-[1-(4-bromo-2-fluorobenzoyl)azepan-2-yl]propan-2-one
CID 79541551
1-[1-(5-bromo-2-fluorobenzoyl)piperidin-2-yl]propan-2-one
CID 79549531
(5-bromo-2-methylphenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 65309657
1-[1-(2-chloro-4-methylbenzoyl)piperidin-2-yl]propan-2-one
CID 106861332
1-(4-bromo-2-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 43629559
1-[1-(2-bromo-5-methylbenzoyl)azepan-2-yl]propan-2-one
CID 81109449
2-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61371449
1-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propan-2-one
CID 79549380
2-[1-(5-bromo-2-chlorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370095

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]propan-2-one?
The IUPAC name of 1-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]propan-2-one (CID 79541105) is 1-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]propan-2-one?
The canonical SMILES for 1-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]propan-2-one is CC(=O)CC1CCCN1C(=O)c1ccc(Br)cc1C.
What is the InChIKey of 1-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]propan-2-one?
The InChIKey is TVXHWNQJZCIAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO2/c1-10-8-12(16)5-6-14(10)15(19)17-7-3-4-13(17)9-11(2)18/h5-6,8,13H,3-4,7,9H2,1-2H3.
What are the key properties of 1-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]propan-2-one?
1-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]propan-2-one has a molecular weight of 324.22 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]propan-2-one is sourced from PubChem (CID 79541105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).