2-bromo-6-(pyrrolidin-2-ylmethoxy)benzonitrile

C12H13BrN2O — CID 114887698

IUPAC2-bromo-6-(pyrrolidin-2-ylmethoxy)benzonitrile
SMILESN#Cc1c(Br)cccc1OCC1CCCN1
InChIInChI=1S/C12H13BrN2O/c13-11-4-1-5-12(10(11)7-14)16-8-9-3-2-6-15-9/h1,4-5,9,15H,2-3,6,8H2
InChIKeyMRMYMBJBMLGPAB-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.45
Rot. Bonds3

About 2-bromo-6-(pyrrolidin-2-ylmethoxy)benzonitrile

2-bromo-6-(pyrrolidin-2-ylmethoxy)benzonitrile (PubChem CID 114887698) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 2-bromo-6-(pyrrolidin-2-ylmethoxy)benzonitrile.

Molecular Properties

Compound Name2-bromo-6-(pyrrolidin-2-ylmethoxy)benzonitrile
PubChem CID114887698
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name2-bromo-6-(pyrrolidin-2-ylmethoxy)benzonitrile
SMILESN#Cc1c(Br)cccc1OCC1CCCN1
InChIInChI=1S/C12H13BrN2O/c13-11-4-1-5-12(10(11)7-14)16-8-9-3-2-6-15-9/h1,4-5,9,15H,2-3,6,8H2
InChIKeyMRMYMBJBMLGPAB-UHFFFAOYSA-N
XLogP2.45
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2R)-pyrrolidin-2-yl]methoxy]benzonitrile
CID 94406444
2-bromo-6-(piperidin-2-ylmethoxy)benzamide
CID 114887724
(2S)-2-[(2-phenylphenoxy)methyl]pyrrolidine
CID 28750068
(2S)-2-[(5-bromo-2-methylphenoxy)methyl]pyrrolidine
CID 107284582
3-(piperidin-2-ylmethoxy)benzonitrile
CID 63297477
(2R)-2-[(3-chloro-2-fluorophenoxy)methyl]pyrrolidine
CID 102820264
[2-[[(2R)-pyrrolidin-2-yl]methoxy]phenyl]methanol
CID 102820156
2-(phenoxymethyl)pyrrolidine;hydrochloride
CID 67802747
2-fluoro-3-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
CID 146447660
2-[(2,3-dimethylphenoxy)methyl]piperidine
CID 43823216
(2R)-2-[[2-(trifluoromethoxy)phenoxy]methyl]pyrrolidine
CID 102820256
(2S)-2-[(2-propan-2-ylphenoxy)methyl]pyrrolidine
CID 28750009

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(pyrrolidin-2-ylmethoxy)benzonitrile?
The IUPAC name of 2-bromo-6-(pyrrolidin-2-ylmethoxy)benzonitrile (CID 114887698) is 2-bromo-6-(pyrrolidin-2-ylmethoxy)benzonitrile.
What is the SMILES notation for 2-bromo-6-(pyrrolidin-2-ylmethoxy)benzonitrile?
The canonical SMILES for 2-bromo-6-(pyrrolidin-2-ylmethoxy)benzonitrile is N#Cc1c(Br)cccc1OCC1CCCN1.
What is the InChIKey of 2-bromo-6-(pyrrolidin-2-ylmethoxy)benzonitrile?
The InChIKey is MRMYMBJBMLGPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c13-11-4-1-5-12(10(11)7-14)16-8-9-3-2-6-15-9/h1,4-5,9,15H,2-3,6,8H2.
What are the key properties of 2-bromo-6-(pyrrolidin-2-ylmethoxy)benzonitrile?
2-bromo-6-(pyrrolidin-2-ylmethoxy)benzonitrile has a molecular weight of 281.15 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(pyrrolidin-2-ylmethoxy)benzonitrile is sourced from PubChem (CID 114887698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).