2-bromo-6-(3-pyrrolidin-2-ylpiperidin-1-yl)benzonitrile

C16H20BrN3 — CID 114884716

IUPAC2-bromo-6-(3-pyrrolidin-2-ylpiperidin-1-yl)benzonitrile
SMILESN#Cc1c(Br)cccc1N1CCCC(C2CCCN2)C1
InChIInChI=1S/C16H20BrN3/c17-14-5-1-7-16(13(14)10-18)20-9-3-4-12(11-20)15-6-2-8-19-15/h1,5,7,12,15,19H,2-4,6,8-9,11H2
InChIKeyDTVBWEFRLAHTAS-UHFFFAOYSA-N
MW334.26 g/mol
LogP3.29
Rot. Bonds2

About 2-bromo-6-(3-pyrrolidin-2-ylpiperidin-1-yl)benzonitrile

2-bromo-6-(3-pyrrolidin-2-ylpiperidin-1-yl)benzonitrile (PubChem CID 114884716) has the molecular formula C16H20BrN3 and a molecular weight of 334.26 g/mol. Its IUPAC name is 2-bromo-6-(3-pyrrolidin-2-ylpiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-bromo-6-(3-pyrrolidin-2-ylpiperidin-1-yl)benzonitrile
PubChem CID114884716
Molecular FormulaC16H20BrN3
Molecular Weight334.26 g/mol
Exact Mass333.08
IUPAC Name2-bromo-6-(3-pyrrolidin-2-ylpiperidin-1-yl)benzonitrile
SMILESN#Cc1c(Br)cccc1N1CCCC(C2CCCN2)C1
InChIInChI=1S/C16H20BrN3/c17-14-5-1-7-16(13(14)10-18)20-9-3-4-12(11-20)15-6-2-8-19-15/h1,5,7,12,15,19H,2-4,6,8-9,11H2
InChIKeyDTVBWEFRLAHTAS-UHFFFAOYSA-N
XLogP3.29
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-6-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile
CID 114884751
6-(3-pyrrolidin-2-ylpiperidin-1-yl)pyridine-2-carbonitrile
CID 64587185
2-(3-acetylpiperidin-1-yl)-6-bromobenzonitrile
CID 114883001
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-bromobenzonitrile
CID 114884917
2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-6-bromobenzonitrile
CID 114885018
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-6-bromobenzonitrile
CID 114881191
2-bromo-6-(3-hydroxyazetidin-1-yl)benzonitrile
CID 112694708
5-bromo-2-(3-pyrrolidin-2-ylpiperidin-1-yl)benzamide
CID 114893891
2-bromo-6-[4-(dimethylamino)piperidin-1-yl]benzonitrile
CID 86811065
1-(2-bromophenyl)-3-cyclohexylpiperazine
CID 64926277
3-(3-pyrrolidin-2-ylpiperidin-1-yl)pyridazine
CID 62484087
1-(3-bromo-2-methylphenyl)-3-cyclohexylpiperazine
CID 107639855

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(3-pyrrolidin-2-ylpiperidin-1-yl)benzonitrile?
The IUPAC name of 2-bromo-6-(3-pyrrolidin-2-ylpiperidin-1-yl)benzonitrile (CID 114884716) is 2-bromo-6-(3-pyrrolidin-2-ylpiperidin-1-yl)benzonitrile.
What is the SMILES notation for 2-bromo-6-(3-pyrrolidin-2-ylpiperidin-1-yl)benzonitrile?
The canonical SMILES for 2-bromo-6-(3-pyrrolidin-2-ylpiperidin-1-yl)benzonitrile is N#Cc1c(Br)cccc1N1CCCC(C2CCCN2)C1.
What is the InChIKey of 2-bromo-6-(3-pyrrolidin-2-ylpiperidin-1-yl)benzonitrile?
The InChIKey is DTVBWEFRLAHTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3/c17-14-5-1-7-16(13(14)10-18)20-9-3-4-12(11-20)15-6-2-8-19-15/h1,5,7,12,15,19H,2-4,6,8-9,11H2.
What are the key properties of 2-bromo-6-(3-pyrrolidin-2-ylpiperidin-1-yl)benzonitrile?
2-bromo-6-(3-pyrrolidin-2-ylpiperidin-1-yl)benzonitrile has a molecular weight of 334.26 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(3-pyrrolidin-2-ylpiperidin-1-yl)benzonitrile is sourced from PubChem (CID 114884716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).