2-bromo-6-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile

C15H18BrN3 — CID 114884751

IUPAC2-bromo-6-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile
SMILESN#Cc1c(Br)cccc1N1CCCC1C1CCCN1
InChIInChI=1S/C15H18BrN3/c16-12-4-1-6-14(11(12)10-17)19-9-3-7-15(19)13-5-2-8-18-13/h1,4,6,13,15,18H,2-3,5,7-9H2
InChIKeyAKPCIJIBAYIFSI-UHFFFAOYSA-N
MW320.23 g/mol
LogP3.04
Rot. Bonds2

About 2-bromo-6-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile

2-bromo-6-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile (PubChem CID 114884751) has the molecular formula C15H18BrN3 and a molecular weight of 320.23 g/mol. Its IUPAC name is 2-bromo-6-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-bromo-6-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile
PubChem CID114884751
Molecular FormulaC15H18BrN3
Molecular Weight320.23 g/mol
Exact Mass319.07
IUPAC Name2-bromo-6-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile
SMILESN#Cc1c(Br)cccc1N1CCCC1C1CCCN1
InChIInChI=1S/C15H18BrN3/c16-12-4-1-6-14(11(12)10-17)19-9-3-7-15(19)13-5-2-8-18-13/h1,4,6,13,15,18H,2-3,5,7-9H2
InChIKeyAKPCIJIBAYIFSI-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

2-bromo-6-(3-pyrrolidin-2-ylpiperidin-1-yl)benzonitrile
CID 114884716
5-bromo-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile
CID 114893925
2-nitro-3-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile
CID 104719959
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-bromobenzonitrile
CID 114880867
3-bromo-4-(2-pyrrolidin-2-ylpyrrolidin-1-yl)pyridine
CID 104777419
1-(2-bromo-4-nitrophenyl)-2-pyrrolidin-2-ylpyrrolidine
CID 62274794
1-(3-chloro-2-nitrophenyl)-2-pyrrolidin-2-ylpyrrolidine
CID 104839330
2-methyl-4-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile
CID 81279502
3-[1-(3-bromo-2-cyanophenyl)piperidin-2-yl]propanoic acid
CID 114880128
2-(2-cyclopentylpyrrolidin-1-yl)-6-fluorobenzonitrile
CID 78915986
3-chloro-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)pyridine-4-carbonitrile
CID 107061252
6-methyl-2-(2-pyrrolidin-2-ylpiperidin-1-yl)pyrimidine-4-carbonitrile
CID 107552498

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of 2-bromo-6-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile (CID 114884751) is 2-bromo-6-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 2-bromo-6-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 2-bromo-6-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile is N#Cc1c(Br)cccc1N1CCCC1C1CCCN1.
What is the InChIKey of 2-bromo-6-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile?
The InChIKey is AKPCIJIBAYIFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3/c16-12-4-1-6-14(11(12)10-17)19-9-3-7-15(19)13-5-2-8-18-13/h1,4,6,13,15,18H,2-3,5,7-9H2.
What are the key properties of 2-bromo-6-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile?
2-bromo-6-(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 2-bromo-6-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 114884751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).