4-bromo-2-(3-hydroxypyrrolidin-1-yl)benzonitrile

C11H11BrN2O — CID 112694716

IUPAC4-bromo-2-(3-hydroxypyrrolidin-1-yl)benzonitrile
SMILESN#Cc1ccc(Br)cc1N1CCC(O)C1
InChIInChI=1S/C11H11BrN2O/c12-9-2-1-8(6-13)11(5-9)14-4-3-10(15)7-14/h1-2,5,10,15H,3-4,7H2
InChIKeyLSVRCFPEBGLGNC-UHFFFAOYSA-N
MW267.13 g/mol
LogP1.89
Rot. Bonds1

About 4-bromo-2-(3-hydroxypyrrolidin-1-yl)benzonitrile

4-bromo-2-(3-hydroxypyrrolidin-1-yl)benzonitrile (PubChem CID 112694716) has the molecular formula C11H11BrN2O and a molecular weight of 267.13 g/mol. Its IUPAC name is 4-bromo-2-(3-hydroxypyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(3-hydroxypyrrolidin-1-yl)benzonitrile
PubChem CID112694716
Molecular FormulaC11H11BrN2O
Molecular Weight267.13 g/mol
Exact Mass266.01
IUPAC Name4-bromo-2-(3-hydroxypyrrolidin-1-yl)benzonitrile
SMILESN#Cc1ccc(Br)cc1N1CCC(O)C1
InChIInChI=1S/C11H11BrN2O/c12-9-2-1-8(6-13)11(5-9)14-4-3-10(15)7-14/h1-2,5,10,15H,3-4,7H2
InChIKeyLSVRCFPEBGLGNC-UHFFFAOYSA-N
XLogP1.89
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.13
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-aminopyrrolidin-1-yl)-4-bromobenzonitrile
CID 112694717
2-[(3S)-3-hydroxypyrrolidin-1-yl]benzonitrile
CID 55252376
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-bromobenzonitrile
CID 114901484
4-bromo-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzonitrile
CID 114905705
5-chloro-2-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 62918333
4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzonitrile
CID 114902056
2-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 62945565
2-(azocan-1-yl)-4-bromobenzonitrile
CID 112694673
4-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)benzonitrile
CID 112694656
2-(3-hydroxypiperidin-1-yl)-4-methylbenzonitrile
CID 62308362
(3S)-1-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]pyrrolidin-3-ol
CID 150770228
2-[4-(1-aminoethyl)piperidin-1-yl]-4-bromobenzonitrile
CID 114905514

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-hydroxypyrrolidin-1-yl)benzonitrile?
The IUPAC name of 4-bromo-2-(3-hydroxypyrrolidin-1-yl)benzonitrile (CID 112694716) is 4-bromo-2-(3-hydroxypyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 4-bromo-2-(3-hydroxypyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 4-bromo-2-(3-hydroxypyrrolidin-1-yl)benzonitrile is N#Cc1ccc(Br)cc1N1CCC(O)C1.
What is the InChIKey of 4-bromo-2-(3-hydroxypyrrolidin-1-yl)benzonitrile?
The InChIKey is LSVRCFPEBGLGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O/c12-9-2-1-8(6-13)11(5-9)14-4-3-10(15)7-14/h1-2,5,10,15H,3-4,7H2.
What are the key properties of 4-bromo-2-(3-hydroxypyrrolidin-1-yl)benzonitrile?
4-bromo-2-(3-hydroxypyrrolidin-1-yl)benzonitrile has a molecular weight of 267.13 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-hydroxypyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 112694716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).