5-bromo-2-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile

C12H13BrN2O — CID 114890498

IUPAC5-bromo-2-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1cc(Br)ccc1N1CCCC1CO
InChIInChI=1S/C12H13BrN2O/c13-10-3-4-12(9(6-10)7-14)15-5-1-2-11(15)8-16/h3-4,6,11,16H,1-2,5,8H2
InChIKeyFLYBDMRLJVADTF-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.28
Rot. Bonds2

About 5-bromo-2-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile

5-bromo-2-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile (PubChem CID 114890498) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 5-bromo-2-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
PubChem CID114890498
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name5-bromo-2-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1cc(Br)ccc1N1CCCC1CO
InChIInChI=1S/C12H13BrN2O/c13-10-3-4-12(9(6-10)7-14)15-5-1-2-11(15)8-16/h3-4,6,11,16H,1-2,5,8H2
InChIKeyFLYBDMRLJVADTF-UHFFFAOYSA-N
XLogP2.28
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(2-amino-5-bromophenyl)piperidin-2-yl]methanol
CID 65342923
[1-[5-bromo-2-(methylaminomethyl)phenyl]pyrrolidin-2-yl]methanol
CID 61411184
3-chloro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
CID 63092296
5-bromo-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile
CID 114893925
4-bromo-2-[3-(hydroxymethyl)morpholin-4-yl]benzonitrile
CID 114902259
5-bromo-2-[3-(hydroxymethyl)azetidin-1-yl]benzonitrile
CID 114895154
5-amino-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile
CID 62885047
2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]benzonitrile
CID 117028581
3-[1-[4-bromo-2-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 114061400
2-amino-5-[2-(hydroxymethyl)piperidin-1-yl]benzonitrile
CID 68541631
[1-[5-bromo-2-(methylaminomethyl)phenyl]azepan-2-yl]methanol
CID 116635480
[1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]pyrrolidin-2-yl]methanol
CID 63060243

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 5-bromo-2-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile (CID 114890498) is 5-bromo-2-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 5-bromo-2-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 5-bromo-2-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile is N#Cc1cc(Br)ccc1N1CCCC1CO.
What is the InChIKey of 5-bromo-2-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile?
The InChIKey is FLYBDMRLJVADTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c13-10-3-4-12(9(6-10)7-14)15-5-1-2-11(15)8-16/h3-4,6,11,16H,1-2,5,8H2.
What are the key properties of 5-bromo-2-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile?
5-bromo-2-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile has a molecular weight of 281.15 g/mol, XLogP of 2.28, 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-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 114890498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).