4-[[4-bromo-2-(hydroxymethyl)phenoxy]methyl]benzonitrile

C15H12BrNO2 — CID 2440173

IUPAC4-[[4-bromo-2-(hydroxymethyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc(Br)cc2CO)cc1
InChIInChI=1S/C15H12BrNO2/c16-14-5-6-15(13(7-14)9-18)19-10-12-3-1-11(8-17)2-4-12/h1-7,18H,9-10H2
InChIKeyCAOUHGRNSACNEZ-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.39
Rot. Bonds4

About 4-[[4-bromo-2-(hydroxymethyl)phenoxy]methyl]benzonitrile

4-[[4-bromo-2-(hydroxymethyl)phenoxy]methyl]benzonitrile (PubChem CID 2440173) has the molecular formula C15H12BrNO2 and a molecular weight of 318.17 g/mol. Its IUPAC name is 4-[[4-bromo-2-(hydroxymethyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-bromo-2-(hydroxymethyl)phenoxy]methyl]benzonitrile
PubChem CID2440173
Molecular FormulaC15H12BrNO2
Molecular Weight318.17 g/mol
Exact Mass317.01
IUPAC Name4-[[4-bromo-2-(hydroxymethyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc(Br)cc2CO)cc1
InChIInChI=1S/C15H12BrNO2/c16-14-5-6-15(13(7-14)9-18)19-10-12-3-1-11(8-17)2-4-12/h1-7,18H,9-10H2
InChIKeyCAOUHGRNSACNEZ-UHFFFAOYSA-N
XLogP3.39
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[[4-bromo-2-(hydroxymethyl)phenoxy]methyl]phenyl]methanol
CID 112630832
[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methanol
CID 65479250
[5-bromo-2-[(3,4-difluorophenyl)methoxy]phenyl]methanol
CID 78993100
4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]benzonitrile
CID 78937287
[5-bromo-2-(naphthalen-2-ylmethoxy)phenyl]methanol
CID 45371588
4-[[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 102948608
[5-bromo-2-[(3-bromo-5-fluorophenyl)methoxy]phenyl]methanol
CID 79705698
2-(5-bromo-2-phenylmethoxyphenyl)acetonitrile
CID 22675467
4-[[2,6-dibromo-4-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 107738904
4-[(4-bromophenyl)methoxy]-3-ethoxybenzonitrile
CID 22681511
2-[(E)-1-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]ethylideneamino]guanidine
CID 16655051
2-[(E)-[5-bromo-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]guanidine
CID 16728613

Frequently Asked Questions

What is the IUPAC name of 4-[[4-bromo-2-(hydroxymethyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[4-bromo-2-(hydroxymethyl)phenoxy]methyl]benzonitrile (CID 2440173) is 4-[[4-bromo-2-(hydroxymethyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-bromo-2-(hydroxymethyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[4-bromo-2-(hydroxymethyl)phenoxy]methyl]benzonitrile is N#Cc1ccc(COc2ccc(Br)cc2CO)cc1.
What is the InChIKey of 4-[[4-bromo-2-(hydroxymethyl)phenoxy]methyl]benzonitrile?
The InChIKey is CAOUHGRNSACNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2/c16-14-5-6-15(13(7-14)9-18)19-10-12-3-1-11(8-17)2-4-12/h1-7,18H,9-10H2.
What are the key properties of 4-[[4-bromo-2-(hydroxymethyl)phenoxy]methyl]benzonitrile?
4-[[4-bromo-2-(hydroxymethyl)phenoxy]methyl]benzonitrile has a molecular weight of 318.17 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-bromo-2-(hydroxymethyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 2440173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).