2-(5-bromo-2-methoxyphenyl)-1-pyrrolidin-2-ylethanone

C13H16BrNO2 — CID 116547520

IUPAC2-(5-bromo-2-methoxyphenyl)-1-pyrrolidin-2-ylethanone
SMILESCOc1ccc(Br)cc1CC(=O)C1CCCN1
InChIInChI=1S/C13H16BrNO2/c1-17-13-5-4-10(14)7-9(13)8-12(16)11-3-2-6-15-11/h4-5,7,11,15H,2-3,6,8H2,1H3
InChIKeyMGHJNJSWEPZFSJ-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.32
Rot. Bonds4

About 2-(5-bromo-2-methoxyphenyl)-1-pyrrolidin-2-ylethanone

2-(5-bromo-2-methoxyphenyl)-1-pyrrolidin-2-ylethanone (PubChem CID 116547520) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxyphenyl)-1-pyrrolidin-2-ylethanone.

Molecular Properties

Compound Name2-(5-bromo-2-methoxyphenyl)-1-pyrrolidin-2-ylethanone
PubChem CID116547520
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name2-(5-bromo-2-methoxyphenyl)-1-pyrrolidin-2-ylethanone
SMILESCOc1ccc(Br)cc1CC(=O)C1CCCN1
InChIInChI=1S/C13H16BrNO2/c1-17-13-5-4-10(14)7-9(13)8-12(16)11-3-2-6-15-11/h4-5,7,11,15H,2-3,6,8H2,1H3
InChIKeyMGHJNJSWEPZFSJ-UHFFFAOYSA-N
XLogP2.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 103808029
2-(5-bromo-2-methoxyphenyl)-1-piperidin-4-ylethanone
CID 116547696
2-(5-bromo-2-methoxyphenyl)-N-(2-methylpiperidin-3-yl)acetamide;hydrochloride
CID 120577760
2-(5-bromo-2-fluorophenyl)-1-piperidin-2-ylethanone
CID 116547913
2-(3-chloro-4-methoxyphenyl)-1-pyrrolidin-2-ylethanone
CID 82088330
2-(2-fluoro-3-methoxyphenyl)-1-pyrrolidin-2-ylethanone
CID 116547496
1-(2-aminocycloheptyl)-2-(5-bromo-2-methoxyphenyl)ethanone
CID 116595331
2-(5-bromo-2-methoxyphenyl)-N-piperidin-4-ylacetamide;hydrochloride
CID 119387893
propan-2-yl 2-(5-bromo-2-methoxyphenyl)acetate
CID 82550039
2-(3-bromophenyl)-1-piperidin-2-ylethanone
CID 116547857
N-[(5-bromo-2-methoxyphenyl)methyl]-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106603284
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylthiomorpholine-3-carboxamide
CID 82909397

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methoxyphenyl)-1-pyrrolidin-2-ylethanone?
The IUPAC name of 2-(5-bromo-2-methoxyphenyl)-1-pyrrolidin-2-ylethanone (CID 116547520) is 2-(5-bromo-2-methoxyphenyl)-1-pyrrolidin-2-ylethanone.
What is the SMILES notation for 2-(5-bromo-2-methoxyphenyl)-1-pyrrolidin-2-ylethanone?
The canonical SMILES for 2-(5-bromo-2-methoxyphenyl)-1-pyrrolidin-2-ylethanone is COc1ccc(Br)cc1CC(=O)C1CCCN1.
What is the InChIKey of 2-(5-bromo-2-methoxyphenyl)-1-pyrrolidin-2-ylethanone?
The InChIKey is MGHJNJSWEPZFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-17-13-5-4-10(14)7-9(13)8-12(16)11-3-2-6-15-11/h4-5,7,11,15H,2-3,6,8H2,1H3.
What are the key properties of 2-(5-bromo-2-methoxyphenyl)-1-pyrrolidin-2-ylethanone?
2-(5-bromo-2-methoxyphenyl)-1-pyrrolidin-2-ylethanone has a molecular weight of 298.18 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methoxyphenyl)-1-pyrrolidin-2-ylethanone is sourced from PubChem (CID 116547520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).