2-[2-(4-bromophenyl)pyrrolidin-1-yl]benzonitrile

C17H15BrN2 — CID 84608155

IUPAC2-[2-(4-bromophenyl)pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCCC1c1ccc(Br)cc1
InChIInChI=1S/C17H15BrN2/c18-15-9-7-13(8-10-15)16-6-3-11-20(16)17-5-2-1-4-14(17)12-19/h1-2,4-5,7-10,16H,3,6,11H2
InChIKeyXVTIWPJOAAJUCZ-UHFFFAOYSA-N
MW327.23 g/mol
LogP4.66
Rot. Bonds2

About 2-[2-(4-bromophenyl)pyrrolidin-1-yl]benzonitrile

2-[2-(4-bromophenyl)pyrrolidin-1-yl]benzonitrile (PubChem CID 84608155) has the molecular formula C17H15BrN2 and a molecular weight of 327.23 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)pyrrolidin-1-yl]benzonitrile
PubChem CID84608155
Molecular FormulaC17H15BrN2
Molecular Weight327.23 g/mol
Exact Mass326.04
IUPAC Name2-[2-(4-bromophenyl)pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCCC1c1ccc(Br)cc1
InChIInChI=1S/C17H15BrN2/c18-15-9-7-13(8-10-15)16-6-3-11-20(16)17-5-2-1-4-14(17)12-19/h1-2,4-5,7-10,16H,3,6,11H2
InChIKeyXVTIWPJOAAJUCZ-UHFFFAOYSA-N
XLogP4.66
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2-[2-(4-bromophenyl)pyrrolidin-1-yl]benzonitrile (CID 84608155) is 2-[2-(4-bromophenyl)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-[2-(4-bromophenyl)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2-[2-(4-bromophenyl)pyrrolidin-1-yl]benzonitrile is N#Cc1ccccc1N1CCCC1c1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromophenyl)pyrrolidin-1-yl]benzonitrile?
The InChIKey is XVTIWPJOAAJUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2/c18-15-9-7-13(8-10-15)16-6-3-11-20(16)17-5-2-1-4-14(17)12-19/h1-2,4-5,7-10,16H,3,6,11H2.
What are the key properties of 2-[2-(4-bromophenyl)pyrrolidin-1-yl]benzonitrile?
2-[2-(4-bromophenyl)pyrrolidin-1-yl]benzonitrile has a molecular weight of 327.23 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 84608155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).