3-bromo-4-(pyrrolidin-3-ylmethoxy)benzonitrile

C12H13BrN2O — CID 82801177

IUPAC3-bromo-4-(pyrrolidin-3-ylmethoxy)benzonitrile
SMILESN#Cc1ccc(OCC2CCNC2)c(Br)c1
InChIInChI=1S/C12H13BrN2O/c13-11-5-9(6-14)1-2-12(11)16-8-10-3-4-15-7-10/h1-2,5,10,15H,3-4,7-8H2
InChIKeyWXUGTAUEKMRUCB-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.31
Rot. Bonds3

About 3-bromo-4-(pyrrolidin-3-ylmethoxy)benzonitrile

3-bromo-4-(pyrrolidin-3-ylmethoxy)benzonitrile (PubChem CID 82801177) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 3-bromo-4-(pyrrolidin-3-ylmethoxy)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(pyrrolidin-3-ylmethoxy)benzonitrile
PubChem CID82801177
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name3-bromo-4-(pyrrolidin-3-ylmethoxy)benzonitrile
SMILESN#Cc1ccc(OCC2CCNC2)c(Br)c1
InChIInChI=1S/C12H13BrN2O/c13-11-5-9(6-14)1-2-12(11)16-8-10-3-4-15-7-10/h1-2,5,10,15H,3-4,7-8H2
InChIKeyWXUGTAUEKMRUCB-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-(pyrrolidin-3-ylmethoxy)benzonitrile
CID 62372817
3-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 115512109
(3S)-3-[[2-bromo-4-(2-methylbutan-2-yl)phenoxy]methyl]pyrrolidine
CID 86320384
3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrrolidine
CID 79403216
(3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]pyrrolidine
CID 86320096
3-[(2,4-dibromophenoxy)methyl]piperidine;hydrochloride
CID 56831044
3-bromo-4-(oxiran-2-ylmethoxy)benzonitrile
CID 174906920
3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride
CID 53409587
(3S)-3-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine
CID 86321601
(3S)-3-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyrrolidine
CID 86320109
(3S)-3-[(2,4-dichlorophenoxy)methyl]pyrrolidine
CID 86320973
3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]pyrrolidine
CID 164888662

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(pyrrolidin-3-ylmethoxy)benzonitrile?
The IUPAC name of 3-bromo-4-(pyrrolidin-3-ylmethoxy)benzonitrile (CID 82801177) is 3-bromo-4-(pyrrolidin-3-ylmethoxy)benzonitrile.
What is the SMILES notation for 3-bromo-4-(pyrrolidin-3-ylmethoxy)benzonitrile?
The canonical SMILES for 3-bromo-4-(pyrrolidin-3-ylmethoxy)benzonitrile is N#Cc1ccc(OCC2CCNC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(pyrrolidin-3-ylmethoxy)benzonitrile?
The InChIKey is WXUGTAUEKMRUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c13-11-5-9(6-14)1-2-12(11)16-8-10-3-4-15-7-10/h1-2,5,10,15H,3-4,7-8H2.
What are the key properties of 3-bromo-4-(pyrrolidin-3-ylmethoxy)benzonitrile?
3-bromo-4-(pyrrolidin-3-ylmethoxy)benzonitrile has a molecular weight of 281.15 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(pyrrolidin-3-ylmethoxy)benzonitrile is sourced from PubChem (CID 82801177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).