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

C14H18BrNO2 — CID 82051150

IUPAC1-(5-bromo-2-ethoxyphenyl)-2-pyrrolidin-1-ylethanone
SMILESCCOc1ccc(Br)cc1C(=O)CN1CCCC1
InChIInChI=1S/C14H18BrNO2/c1-2-18-14-6-5-11(15)9-12(14)13(17)10-16-7-3-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3
InChIKeyGINSDOOPVBIOMC-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.13
Rot. Bonds5

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

1-(5-bromo-2-ethoxyphenyl)-2-pyrrolidin-1-ylethanone (PubChem CID 82051150) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 1-(5-bromo-2-ethoxyphenyl)-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-(5-bromo-2-ethoxyphenyl)-2-pyrrolidin-1-ylethanone
PubChem CID82051150
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name1-(5-bromo-2-ethoxyphenyl)-2-pyrrolidin-1-ylethanone
SMILESCCOc1ccc(Br)cc1C(=O)CN1CCCC1
InChIInChI=1S/C14H18BrNO2/c1-2-18-14-6-5-11(15)9-12(14)13(17)10-16-7-3-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3
InChIKeyGINSDOOPVBIOMC-UHFFFAOYSA-N
XLogP3.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-ethoxyphenyl)-2-piperidin-1-ylethanone
CID 82051148
1-(5-chloro-2-ethoxyphenyl)-2-piperidin-1-ylethanone
CID 82051125
1-(2-ethoxy-5-propan-2-ylphenyl)-2-piperidin-1-ylethanone
CID 82053998
2-pyrrolidin-1-yl-1-(2,3,4-triethoxyphenyl)ethanone
CID 93191468
1-(3,4-diethoxyphenyl)-2-piperidin-1-ylethanone
CID 82050354
1-(5-bromo-2-ethoxyphenyl)-2-methoxyethanone
CID 82051142
(5-bromo-2-ethoxyphenyl)-cyclopropylmethanone
CID 43311304
1-[2-(2-ethoxy-5-methylphenyl)-2-oxoethyl]piperidine-4-carboxylic acid
CID 82136178
1-(4-ethoxy-3-ethylphenyl)-2-pyrrolidin-1-ylethanone
CID 82054227
1-(5-bromo-2-ethoxyphenyl)-4-chlorobutan-1-one
CID 82051152
1-(5-bromo-2-ethoxyphenyl)-3-methoxypropan-1-one
CID 82051145
1-(5-chloro-2-ethoxyphenyl)-2-morpholin-4-ylethanone
CID 82051126

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-ethoxyphenyl)-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-(5-bromo-2-ethoxyphenyl)-2-pyrrolidin-1-ylethanone (CID 82051150) is 1-(5-bromo-2-ethoxyphenyl)-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-(5-bromo-2-ethoxyphenyl)-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-(5-bromo-2-ethoxyphenyl)-2-pyrrolidin-1-ylethanone is CCOc1ccc(Br)cc1C(=O)CN1CCCC1.
What is the InChIKey of 1-(5-bromo-2-ethoxyphenyl)-2-pyrrolidin-1-ylethanone?
The InChIKey is GINSDOOPVBIOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-2-18-14-6-5-11(15)9-12(14)13(17)10-16-7-3-4-8-16/h5-6,9H,2-4,7-8,10H2,1H3.
What are the key properties of 1-(5-bromo-2-ethoxyphenyl)-2-pyrrolidin-1-ylethanone?
1-(5-bromo-2-ethoxyphenyl)-2-pyrrolidin-1-ylethanone has a molecular weight of 312.21 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-ethoxyphenyl)-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 82051150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).