1-(3-bromo-4-methoxyphenyl)-2-pyrrolidin-3-ylethanone

C13H16BrNO2 — CID 116917050

IUPAC1-(3-bromo-4-methoxyphenyl)-2-pyrrolidin-3-ylethanone
SMILESCOc1ccc(C(=O)CC2CCNC2)cc1Br
InChIInChI=1S/C13H16BrNO2/c1-17-13-3-2-10(7-11(13)14)12(16)6-9-4-5-15-8-9/h2-3,7,9,15H,4-6,8H2,1H3
InChIKeyPNQJRMNGJSBVFY-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.64
Rot. Bonds4

About 1-(3-bromo-4-methoxyphenyl)-2-pyrrolidin-3-ylethanone

1-(3-bromo-4-methoxyphenyl)-2-pyrrolidin-3-ylethanone (PubChem CID 116917050) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-pyrrolidin-3-ylethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2-pyrrolidin-3-ylethanone
PubChem CID116917050
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2-pyrrolidin-3-ylethanone
SMILESCOc1ccc(C(=O)CC2CCNC2)cc1Br
InChIInChI=1S/C13H16BrNO2/c1-17-13-3-2-10(7-11(13)14)12(16)6-9-4-5-15-8-9/h2-3,7,9,15H,4-6,8H2,1H3
InChIKeyPNQJRMNGJSBVFY-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-bromo-4-methoxyphenyl)-N-methyl-2-pyrrolidin-3-ylacetamide
CID 115160313
1-(5-fluoro-2-methoxyphenyl)-2-pyrrolidin-3-ylethanone
CID 116583525
1-(2,4-dimethoxy-3-methylphenyl)-2-pyrrolidin-3-ylethanone
CID 116917076
1-(3-bromo-4-methoxyphenyl)-3-piperidin-3-ylpropan-2-one
CID 116564329
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
(3-bromo-4-methoxyphenyl)-(2,6-dimethylpiperazin-1-yl)methanone
CID 63909204
methyl 4-methoxy-3-(pyrrolidin-3-ylmethoxy)benzoate
CID 117053759
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
(3-bromo-4-methoxyphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705366
(3-bromo-4-methoxyphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705661
1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-one
CID 114970106
1-(3-bromo-4-methoxyphenyl)-2-[cyclopentylmethyl(methyl)amino]ethanone
CID 63630548

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-pyrrolidin-3-ylethanone?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-pyrrolidin-3-ylethanone (CID 116917050) is 1-(3-bromo-4-methoxyphenyl)-2-pyrrolidin-3-ylethanone.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-pyrrolidin-3-ylethanone?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-pyrrolidin-3-ylethanone is COc1ccc(C(=O)CC2CCNC2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-pyrrolidin-3-ylethanone?
The InChIKey is PNQJRMNGJSBVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-17-13-3-2-10(7-11(13)14)12(16)6-9-4-5-15-8-9/h2-3,7,9,15H,4-6,8H2,1H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-pyrrolidin-3-ylethanone?
1-(3-bromo-4-methoxyphenyl)-2-pyrrolidin-3-ylethanone has a molecular weight of 298.18 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-2-pyrrolidin-3-ylethanone is sourced from PubChem (CID 116917050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).