2-(4-bromo-2-methoxyphenyl)-1-pyrrolidin-1-ylethanone

C13H16BrNO2 — CID 155293571

IUPAC2-(4-bromo-2-methoxyphenyl)-1-pyrrolidin-1-ylethanone
SMILESCOc1cc(Br)ccc1CC(=O)N1CCCC1
InChIInChI=1S/C13H16BrNO2/c1-17-12-9-11(14)5-4-10(12)8-13(16)15-6-2-3-7-15/h4-5,9H,2-3,6-8H2,1H3
InChIKeyGSVGSOZIGFDCPZ-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.62
Rot. Bonds3

About 2-(4-bromo-2-methoxyphenyl)-1-pyrrolidin-1-ylethanone

2-(4-bromo-2-methoxyphenyl)-1-pyrrolidin-1-ylethanone (PubChem CID 155293571) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 2-(4-bromo-2-methoxyphenyl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(4-bromo-2-methoxyphenyl)-1-pyrrolidin-1-ylethanone
PubChem CID155293571
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name2-(4-bromo-2-methoxyphenyl)-1-pyrrolidin-1-ylethanone
SMILESCOc1cc(Br)ccc1CC(=O)N1CCCC1
InChIInChI=1S/C13H16BrNO2/c1-17-12-9-11(14)5-4-10(12)8-13(16)15-6-2-3-7-15/h4-5,9H,2-3,6-8H2,1H3
InChIKeyGSVGSOZIGFDCPZ-UHFFFAOYSA-N
XLogP2.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(azetidin-1-yl)-2-(4-bromo-2-methoxyphenyl)ethanone
CID 155293575
2-(4-bromo-2-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 176516337
2-(4-bromo-2-methylphenyl)-1-piperidin-1-ylethanone
CID 166638846
2-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 30147939
(4-bromo-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 78988655
2-(2,5-dimethoxyphenyl)-1-piperidin-1-ylethanone
CID 30147943
2-(2,4-dimethoxyphenyl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 39948329
2-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 115276974
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4-dimethoxyphenyl)ethanone
CID 110806584
2-(6-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylethanone
CID 170759940
2-(2-methoxy-5-methylphenyl)-1-piperidin-1-ylethanone
CID 60667529
5-bromo-2-methoxy-N-(2-oxo-2-piperidin-1-ylethyl)benzamide
CID 110633453

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methoxyphenyl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(4-bromo-2-methoxyphenyl)-1-pyrrolidin-1-ylethanone (CID 155293571) is 2-(4-bromo-2-methoxyphenyl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(4-bromo-2-methoxyphenyl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(4-bromo-2-methoxyphenyl)-1-pyrrolidin-1-ylethanone is COc1cc(Br)ccc1CC(=O)N1CCCC1.
What is the InChIKey of 2-(4-bromo-2-methoxyphenyl)-1-pyrrolidin-1-ylethanone?
The InChIKey is GSVGSOZIGFDCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-17-12-9-11(14)5-4-10(12)8-13(16)15-6-2-3-7-15/h4-5,9H,2-3,6-8H2,1H3.
What are the key properties of 2-(4-bromo-2-methoxyphenyl)-1-pyrrolidin-1-ylethanone?
2-(4-bromo-2-methoxyphenyl)-1-pyrrolidin-1-ylethanone has a molecular weight of 298.18 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methoxyphenyl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 155293571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).