5-bromo-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile

C15H18BrN3 — CID 114893925

IUPAC5-bromo-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile
SMILESN#Cc1cc(Br)ccc1N1CCCC1C1CCCN1
InChIInChI=1S/C15H18BrN3/c16-12-5-6-14(11(9-12)10-17)19-8-2-4-15(19)13-3-1-7-18-13/h5-6,9,13,15,18H,1-4,7-8H2
InChIKeyDXWGQUNAHXJNQB-UHFFFAOYSA-N
MW320.23 g/mol
LogP3.04
Rot. Bonds2

About 5-bromo-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile

5-bromo-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile (PubChem CID 114893925) has the molecular formula C15H18BrN3 and a molecular weight of 320.23 g/mol. Its IUPAC name is 5-bromo-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile
PubChem CID114893925
Molecular FormulaC15H18BrN3
Molecular Weight320.23 g/mol
Exact Mass319.07
IUPAC Name5-bromo-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile
SMILESN#Cc1cc(Br)ccc1N1CCCC1C1CCCN1
InChIInChI=1S/C15H18BrN3/c16-12-5-6-14(11(9-12)10-17)19-8-2-4-15(19)13-3-1-7-18-13/h5-6,9,13,15,18H,1-4,7-8H2
InChIKeyDXWGQUNAHXJNQB-UHFFFAOYSA-N
XLogP3.04
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(2-bromo-4-nitrophenyl)-2-pyrrolidin-2-ylpyrrolidine
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5-bromo-2-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
CID 114890498
2-methyl-4-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile
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2-nitro-3-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile
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3-chloro-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)pyridine-4-carbonitrile
CID 107061252
3-bromo-4-(2-pyrrolidin-2-ylpyrrolidin-1-yl)pyridine
CID 104777419
5-bromo-2-[(2-pyrrolidin-2-ylcyclohexyl)amino]benzonitrile
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5-bromo-2-(4-ethylpiperidin-1-yl)benzonitrile
CID 114890510
5-bromo-2-(2,5-dimethylpiperazin-1-yl)benzonitrile
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CID 113238334

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of 5-bromo-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile (CID 114893925) is 5-bromo-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 5-bromo-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 5-bromo-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile is N#Cc1cc(Br)ccc1N1CCCC1C1CCCN1.
What is the InChIKey of 5-bromo-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile?
The InChIKey is DXWGQUNAHXJNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3/c16-12-5-6-14(11(9-12)10-17)19-8-2-4-15(19)13-3-1-7-18-13/h5-6,9,13,15,18H,1-4,7-8H2.
What are the key properties of 5-bromo-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile?
5-bromo-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile has a molecular weight of 320.23 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 114893925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).