2-(1,6-dibromonaphthalen-2-yl)oxy-1-pyrrolidin-1-ylethanone

C16H15Br2NO2 — CID 3330511

IUPAC2-(1,6-dibromonaphthalen-2-yl)oxy-1-pyrrolidin-1-ylethanone
SMILESO=C(COc1ccc2cc(Br)ccc2c1Br)N1CCCC1
InChIInChI=1S/C16H15Br2NO2/c17-12-4-5-13-11(9-12)3-6-14(16(13)18)21-10-15(20)19-7-1-2-8-19/h3-6,9H,1-2,7-8,10H2
InChIKeyWUBJDLMHNUDRHZ-UHFFFAOYSA-N
MW413.11 g/mol
LogP4.37
Rot. Bonds3

About 2-(1,6-dibromonaphthalen-2-yl)oxy-1-pyrrolidin-1-ylethanone

2-(1,6-dibromonaphthalen-2-yl)oxy-1-pyrrolidin-1-ylethanone (PubChem CID 3330511) has the molecular formula C16H15Br2NO2 and a molecular weight of 413.11 g/mol. Its IUPAC name is 2-(1,6-dibromonaphthalen-2-yl)oxy-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(1,6-dibromonaphthalen-2-yl)oxy-1-pyrrolidin-1-ylethanone
PubChem CID3330511
Molecular FormulaC16H15Br2NO2
Molecular Weight413.11 g/mol
Exact Mass410.95
IUPAC Name2-(1,6-dibromonaphthalen-2-yl)oxy-1-pyrrolidin-1-ylethanone
SMILESO=C(COc1ccc2cc(Br)ccc2c1Br)N1CCCC1
InChIInChI=1S/C16H15Br2NO2/c17-12-4-5-13-11(9-12)3-6-14(16(13)18)21-10-15(20)19-7-1-2-8-19/h3-6,9H,1-2,7-8,10H2
InChIKeyWUBJDLMHNUDRHZ-UHFFFAOYSA-N
XLogP4.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.11
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(azepan-1-yl)-2-(1-bromonaphthalen-2-yl)oxyethanone
CID 1010742
1-(azetidin-1-yl)-2-(4-bromo-2-fluorophenoxy)ethanone
CID 78799892
2-(2,4-dibromophenoxy)-1-[4-[2-(2,4-dibromophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5163017
1-(azepan-1-yl)-2-(5-bromo-2-fluorophenoxy)ethanone
CID 115918563
2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 78932602
2-(4-bromo-2-propan-2-ylphenoxy)-1-piperidin-1-ylethanone
CID 19201398
2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylethanone
CID 63365992
1-(azepan-1-yl)-2-[4-bromo-2-(methylaminomethyl)phenoxy]ethanone
CID 43277454
2-(1-bromonaphthalen-2-yl)oxy-1-(3-methylpiperidin-1-yl)ethanone
CID 42990322
1-(azepan-1-yl)-2-[5-bromo-2-(1-hydroxyethyl)phenoxy]ethanone
CID 102948266
(4-methoxyphenyl) 2-(1,6-dibromonaphthalen-2-yl)oxyacetate
CID 3454697
2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 43277676

Frequently Asked Questions

What is the IUPAC name of 2-(1,6-dibromonaphthalen-2-yl)oxy-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(1,6-dibromonaphthalen-2-yl)oxy-1-pyrrolidin-1-ylethanone (CID 3330511) is 2-(1,6-dibromonaphthalen-2-yl)oxy-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(1,6-dibromonaphthalen-2-yl)oxy-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(1,6-dibromonaphthalen-2-yl)oxy-1-pyrrolidin-1-ylethanone is O=C(COc1ccc2cc(Br)ccc2c1Br)N1CCCC1.
What is the InChIKey of 2-(1,6-dibromonaphthalen-2-yl)oxy-1-pyrrolidin-1-ylethanone?
The InChIKey is WUBJDLMHNUDRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2NO2/c17-12-4-5-13-11(9-12)3-6-14(16(13)18)21-10-15(20)19-7-1-2-8-19/h3-6,9H,1-2,7-8,10H2.
What are the key properties of 2-(1,6-dibromonaphthalen-2-yl)oxy-1-pyrrolidin-1-ylethanone?
2-(1,6-dibromonaphthalen-2-yl)oxy-1-pyrrolidin-1-ylethanone has a molecular weight of 413.11 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,6-dibromonaphthalen-2-yl)oxy-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 3330511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).