3-[[5-bromo-2-(1-hydroxyethyl)phenoxy]methyl]benzonitrile

C16H14BrNO2 — CID 102948224

IUPAC3-[[5-bromo-2-(1-hydroxyethyl)phenoxy]methyl]benzonitrile
SMILESCC(O)c1ccc(Br)cc1OCc1cccc(C#N)c1
InChIInChI=1S/C16H14BrNO2/c1-11(19)15-6-5-14(17)8-16(15)20-10-13-4-2-3-12(7-13)9-18/h2-8,11,19H,10H2,1H3
InChIKeyWWMGKUASRCBKIR-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.95
Rot. Bonds4

About 3-[[5-bromo-2-(1-hydroxyethyl)phenoxy]methyl]benzonitrile

3-[[5-bromo-2-(1-hydroxyethyl)phenoxy]methyl]benzonitrile (PubChem CID 102948224) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is 3-[[5-bromo-2-(1-hydroxyethyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[5-bromo-2-(1-hydroxyethyl)phenoxy]methyl]benzonitrile
PubChem CID102948224
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Name3-[[5-bromo-2-(1-hydroxyethyl)phenoxy]methyl]benzonitrile
SMILESCC(O)c1ccc(Br)cc1OCc1cccc(C#N)c1
InChIInChI=1S/C16H14BrNO2/c1-11(19)15-6-5-14(17)8-16(15)20-10-13-4-2-3-12(7-13)9-18/h2-8,11,19H,10H2,1H3
InChIKeyWWMGKUASRCBKIR-UHFFFAOYSA-N
XLogP3.95
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]methyl]benzonitrile
CID 78947136
4-[[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 102948608
4-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile
CID 102949255
1-[2-[(3-bromophenyl)methoxy]-4-methylphenyl]ethanol
CID 63651626
1-[2-[(3-bromophenyl)methoxy]phenyl]ethanol
CID 43504021
(1R)-1-[4-bromo-2-[(3,5-dimethylphenyl)methoxy]phenyl]ethanol
CID 102948817
1-[4-bromo-2-[(4-methylphenyl)methoxy]phenyl]ethanol
CID 102948306
3-[(5-bromo-2-formylphenoxy)methyl]benzonitrile
CID 164566411
(1R)-1-[4-bromo-2-(phenylmethoxymethoxy)phenyl]ethanol
CID 102948849
1-[4-bromo-2-(pyridin-4-ylmethoxy)phenyl]ethanol
CID 102948400
3-[[4-bromo-2-(ethylaminomethyl)phenoxy]methyl]benzonitrile
CID 60882737
(1R)-1-(5-bromo-2-phenylmethoxyphenyl)ethanol
CID 78932268

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-2-(1-hydroxyethyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[5-bromo-2-(1-hydroxyethyl)phenoxy]methyl]benzonitrile (CID 102948224) is 3-[[5-bromo-2-(1-hydroxyethyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[5-bromo-2-(1-hydroxyethyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[5-bromo-2-(1-hydroxyethyl)phenoxy]methyl]benzonitrile is CC(O)c1ccc(Br)cc1OCc1cccc(C#N)c1.
What is the InChIKey of 3-[[5-bromo-2-(1-hydroxyethyl)phenoxy]methyl]benzonitrile?
The InChIKey is WWMGKUASRCBKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO2/c1-11(19)15-6-5-14(17)8-16(15)20-10-13-4-2-3-12(7-13)9-18/h2-8,11,19H,10H2,1H3.
What are the key properties of 3-[[5-bromo-2-(1-hydroxyethyl)phenoxy]methyl]benzonitrile?
3-[[5-bromo-2-(1-hydroxyethyl)phenoxy]methyl]benzonitrile has a molecular weight of 332.20 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-2-(1-hydroxyethyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 102948224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).