4-[4-bromo-2-(1-hydroxyethyl)phenoxy]benzonitrile

C15H12BrNO2 — CID 82970383

IUPAC4-[4-bromo-2-(1-hydroxyethyl)phenoxy]benzonitrile
SMILESCC(O)c1cc(Br)ccc1Oc1ccc(C#N)cc1
InChIInChI=1S/C15H12BrNO2/c1-10(18)14-8-12(16)4-7-15(14)19-13-5-2-11(9-17)3-6-13/h2-8,10,18H,1H3
InChIKeyZMTBGKKUJZZRHA-UHFFFAOYSA-N
MW318.17 g/mol
LogP4.17
Rot. Bonds3

About 4-[4-bromo-2-(1-hydroxyethyl)phenoxy]benzonitrile

4-[4-bromo-2-(1-hydroxyethyl)phenoxy]benzonitrile (PubChem CID 82970383) has the molecular formula C15H12BrNO2 and a molecular weight of 318.17 g/mol. Its IUPAC name is 4-[4-bromo-2-(1-hydroxyethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[4-bromo-2-(1-hydroxyethyl)phenoxy]benzonitrile
PubChem CID82970383
Molecular FormulaC15H12BrNO2
Molecular Weight318.17 g/mol
Exact Mass317.01
IUPAC Name4-[4-bromo-2-(1-hydroxyethyl)phenoxy]benzonitrile
SMILESCC(O)c1cc(Br)ccc1Oc1ccc(C#N)cc1
InChIInChI=1S/C15H12BrNO2/c1-10(18)14-8-12(16)4-7-15(14)19-13-5-2-11(9-17)3-6-13/h2-8,10,18H,1H3
InChIKeyZMTBGKKUJZZRHA-UHFFFAOYSA-N
XLogP4.17
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-bromo-2-(4-tert-butylphenoxy)phenyl]ethanol
CID 82957796
4-(4-bromo-2-fluorophenoxy)benzonitrile
CID 28876598
1-[5-bromo-2-(4-chloro-3-methylphenoxy)phenyl]ethanol
CID 82970379
1-[5-bromo-2-(3-chlorophenoxy)phenyl]ethanol
CID 82970527
4-[2-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]benzonitrile
CID 78941631
4-[[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 102948608
4-[[4-bromo-2-(1-hydroxyethyl)phenoxy]methyl]-3-chlorobenzonitrile
CID 102668663
1-[5-bromo-2-(5-bromo-2-chlorophenoxy)phenyl]ethanol
CID 82970318
1-[4-bromo-2-(4-fluorophenoxy)phenyl]ethanol
CID 82971322
4-[4-(1-hydroxyethyl)phenoxy]-3-methoxybenzonitrile
CID 43506373
3-fluoro-4-[4-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile
CID 107666062
1-[5-bromo-2-(2,5-dimethylphenoxy)phenyl]ethanol
CID 82970526

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-2-(1-hydroxyethyl)phenoxy]benzonitrile?
The IUPAC name of 4-[4-bromo-2-(1-hydroxyethyl)phenoxy]benzonitrile (CID 82970383) is 4-[4-bromo-2-(1-hydroxyethyl)phenoxy]benzonitrile.
What is the SMILES notation for 4-[4-bromo-2-(1-hydroxyethyl)phenoxy]benzonitrile?
The canonical SMILES for 4-[4-bromo-2-(1-hydroxyethyl)phenoxy]benzonitrile is CC(O)c1cc(Br)ccc1Oc1ccc(C#N)cc1.
What is the InChIKey of 4-[4-bromo-2-(1-hydroxyethyl)phenoxy]benzonitrile?
The InChIKey is ZMTBGKKUJZZRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2/c1-10(18)14-8-12(16)4-7-15(14)19-13-5-2-11(9-17)3-6-13/h2-8,10,18H,1H3.
What are the key properties of 4-[4-bromo-2-(1-hydroxyethyl)phenoxy]benzonitrile?
4-[4-bromo-2-(1-hydroxyethyl)phenoxy]benzonitrile has a molecular weight of 318.17 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-2-(1-hydroxyethyl)phenoxy]benzonitrile is sourced from PubChem (CID 82970383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).