(2,5-dibromophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C12H13Br2NO2 — CID 104916302

IUPAC(2,5-dibromophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Br)ccc1Br)N1CCC[C@H]1CO
InChIInChI=1S/C12H13Br2NO2/c13-8-3-4-11(14)10(6-8)12(17)15-5-1-2-9(15)7-16/h3-4,6,9,16H,1-2,5,7H2/t9-/m0/s1
InChIKeyFJDYRRFFTUCYGI-VIFPVBQESA-N
MW363.05 g/mol
LogP2.81
Rot. Bonds2

About (2,5-dibromophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

(2,5-dibromophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 104916302) has the molecular formula C12H13Br2NO2 and a molecular weight of 363.05 g/mol. Its IUPAC name is (2,5-dibromophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dibromophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID104916302
Molecular FormulaC12H13Br2NO2
Molecular Weight363.05 g/mol
Exact Mass360.93
IUPAC Name(2,5-dibromophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Br)ccc1Br)N1CCC[C@H]1CO
InChIInChI=1S/C12H13Br2NO2/c13-8-3-4-11(14)10(6-8)12(17)15-5-1-2-9(15)7-16/h3-4,6,9,16H,1-2,5,7H2/t9-/m0/s1
InChIKeyFJDYRRFFTUCYGI-VIFPVBQESA-N
XLogP2.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.05
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(chloromethyl)pyrrolidin-1-yl]-(2,5-dibromophenyl)methanone
CID 114375617
(5-bromo-2-hydroxyphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104955443
(2-bromo-5-iodophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104955450
(2-bromo-5-fluorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421295
[2-(2-aminoethyl)piperidin-1-yl]-(2,5-dibromophenyl)methanone
CID 114374400
(2,5-dibromophenyl)-[3-(hydroxymethyl)morpholin-4-yl]methanone
CID 114373014
(2,5-dibromophenyl)-[2-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 114374414
(2-bromo-4-chlorophenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104956228
(2-bromo-4-chlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 99634668
1-(2,5-dibromobenzoyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 114375250
[2-(chloromethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone
CID 107941005
(3,5-dibromophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 103909408

Frequently Asked Questions

What is the IUPAC name of (2,5-dibromophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2,5-dibromophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 104916302) is (2,5-dibromophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,5-dibromophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,5-dibromophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is O=C(c1cc(Br)ccc1Br)N1CCC[C@H]1CO.
What is the InChIKey of (2,5-dibromophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is FJDYRRFFTUCYGI-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13Br2NO2/c13-8-3-4-11(14)10(6-8)12(17)15-5-1-2-9(15)7-16/h3-4,6,9,16H,1-2,5,7H2/t9-/m0/s1.
What are the key properties of (2,5-dibromophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(2,5-dibromophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 363.05 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dibromophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 104916302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).