5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile

C13H15BrN2O — CID 22682611

IUPAC5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile
SMILESN#Cc1cc(Br)ccc1OCCN1CCCC1
InChIInChI=1S/C13H15BrN2O/c14-12-3-4-13(11(9-12)10-15)17-8-7-16-5-1-2-6-16/h3-4,9H,1-2,5-8H2
InChIKeyZBPGODOWPHIFPQ-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.80
Rot. Bonds4

About 5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile

5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile (PubChem CID 22682611) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile
PubChem CID22682611
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile
SMILESN#Cc1cc(Br)ccc1OCCN1CCCC1
InChIInChI=1S/C13H15BrN2O/c14-12-3-4-13(11(9-12)10-15)17-8-7-16-5-1-2-6-16/h3-4,9H,1-2,5-8H2
InChIKeyZBPGODOWPHIFPQ-UHFFFAOYSA-N
XLogP2.80
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-iodo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile
CID 69071631
1-[2-(4-bromo-2-methylphenoxy)ethyl]piperidine
CID 803338
5-bromo-2-(2-fluoroethoxy)benzonitrile
CID 80601674
[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]methanamine
CID 60878304
(1R)-1-[5-bromo-2-(2-piperidin-1-ylethoxy)phenyl]ethanamine
CID 78937362
5-bromo-2-pent-4-ynoxybenzonitrile
CID 112548329
5-bromo-2-prop-2-ynoxybenzonitrile
CID 83145923
5-bromo-2-(3-methylbutoxy)benzonitrile
CID 83146127
2-methyl-4-(2-pyrrolidin-1-ylethoxy)benzonitrile
CID 81281553
1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidine
CID 2296987
5-bromo-2-(2-cyclohexyl-2-oxoethoxy)benzonitrile
CID 115776936
N-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]ethanamine
CID 60883674

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile?
The IUPAC name of 5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile (CID 22682611) is 5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile.
What is the SMILES notation for 5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile?
The canonical SMILES for 5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile is N#Cc1cc(Br)ccc1OCCN1CCCC1.
What is the InChIKey of 5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile?
The InChIKey is ZBPGODOWPHIFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c14-12-3-4-13(11(9-12)10-15)17-8-7-16-5-1-2-6-16/h3-4,9H,1-2,5-8H2.
What are the key properties of 5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile?
5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile has a molecular weight of 295.18 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile is sourced from PubChem (CID 22682611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).