3-[[4-bromo-3-(hydroxymethyl)phenoxy]methyl]benzonitrile

C15H12BrNO2 — CID 66738468

IUPAC3-[[4-bromo-3-(hydroxymethyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1cccc(COc2ccc(Br)c(CO)c2)c1
InChIInChI=1S/C15H12BrNO2/c16-15-5-4-14(7-13(15)9-18)19-10-12-3-1-2-11(6-12)8-17/h1-7,18H,9-10H2
InChIKeyZWUASDNUBOMNPA-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.39
Rot. Bonds4

About 3-[[4-bromo-3-(hydroxymethyl)phenoxy]methyl]benzonitrile

3-[[4-bromo-3-(hydroxymethyl)phenoxy]methyl]benzonitrile (PubChem CID 66738468) has the molecular formula C15H12BrNO2 and a molecular weight of 318.17 g/mol. Its IUPAC name is 3-[[4-bromo-3-(hydroxymethyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-bromo-3-(hydroxymethyl)phenoxy]methyl]benzonitrile
PubChem CID66738468
Molecular FormulaC15H12BrNO2
Molecular Weight318.17 g/mol
Exact Mass317.01
IUPAC Name3-[[4-bromo-3-(hydroxymethyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1cccc(COc2ccc(Br)c(CO)c2)c1
InChIInChI=1S/C15H12BrNO2/c16-15-5-4-14(7-13(15)9-18)19-10-12-3-1-2-11(6-12)8-17/h1-7,18H,9-10H2
InChIKeyZWUASDNUBOMNPA-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

3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 28561914
3-[[6-(hydroxymethyl)-3-pyridinyl]oxymethyl]benzonitrile
CID 79800273
3-[(3-amino-4-bromophenyl)methoxy]benzonitrile
CID 115557475
3-[(3-aminophenoxy)methyl]benzonitrile
CID 16795875
3-[[4-(methylamino)phenoxy]methyl]benzonitrile
CID 61026564
3-[(3,5-difluorophenoxy)methyl]benzonitrile
CID 62784850
3-[(3-tert-butylphenoxy)methyl]benzonitrile
CID 43238316
3-[[4-[(propan-2-ylamino)methyl]phenoxy]methyl]benzonitrile
CID 60878569
3-[(3-fluorophenyl)methoxy]benzonitrile
CID 27108743
3-[[4-(3-chloroprop-1-ynyl)phenoxy]methyl]benzonitrile
CID 60802181
2-(4-bromophenoxy)-N-[3-[(3-cyanophenyl)methoxy]phenyl]acetamide
CID 39501061
3-[[3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile
CID 111112632

Frequently Asked Questions

What is the IUPAC name of 3-[[4-bromo-3-(hydroxymethyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[4-bromo-3-(hydroxymethyl)phenoxy]methyl]benzonitrile (CID 66738468) is 3-[[4-bromo-3-(hydroxymethyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-bromo-3-(hydroxymethyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[4-bromo-3-(hydroxymethyl)phenoxy]methyl]benzonitrile is N#Cc1cccc(COc2ccc(Br)c(CO)c2)c1.
What is the InChIKey of 3-[[4-bromo-3-(hydroxymethyl)phenoxy]methyl]benzonitrile?
The InChIKey is ZWUASDNUBOMNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2/c16-15-5-4-14(7-13(15)9-18)19-10-12-3-1-2-11(6-12)8-17/h1-7,18H,9-10H2.
What are the key properties of 3-[[4-bromo-3-(hydroxymethyl)phenoxy]methyl]benzonitrile?
3-[[4-bromo-3-(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 3-[[4-bromo-3-(hydroxymethyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 66738468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).