3-(3-bromo-4-hydroxyphenyl)-2-(4-hydroxyphenyl)propanenitrile

C15H12BrNO2 — CID 44575014

IUPAC3-(3-bromo-4-hydroxyphenyl)-2-(4-hydroxyphenyl)propanenitrile
SMILESN#CC(Cc1ccc(O)c(Br)c1)c1ccc(O)cc1
InChIInChI=1S/C15H12BrNO2/c16-14-8-10(1-6-15(14)19)7-12(9-17)11-2-4-13(18)5-3-11/h1-6,8,12,18-19H,7H2
InChIKeyDOASXVJVJMMOIU-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.71
Rot. Bonds3

About 3-(3-bromo-4-hydroxyphenyl)-2-(4-hydroxyphenyl)propanenitrile

3-(3-bromo-4-hydroxyphenyl)-2-(4-hydroxyphenyl)propanenitrile (PubChem CID 44575014) has the molecular formula C15H12BrNO2 and a molecular weight of 318.17 g/mol. Its IUPAC name is 3-(3-bromo-4-hydroxyphenyl)-2-(4-hydroxyphenyl)propanenitrile.

Molecular Properties

Compound Name3-(3-bromo-4-hydroxyphenyl)-2-(4-hydroxyphenyl)propanenitrile
PubChem CID44575014
Molecular FormulaC15H12BrNO2
Molecular Weight318.17 g/mol
Exact Mass317.01
IUPAC Name3-(3-bromo-4-hydroxyphenyl)-2-(4-hydroxyphenyl)propanenitrile
SMILESN#CC(Cc1ccc(O)c(Br)c1)c1ccc(O)cc1
InChIInChI=1S/C15H12BrNO2/c16-14-8-10(1-6-15(14)19)7-12(9-17)11-2-4-13(18)5-3-11/h1-6,8,12,18-19H,7H2
InChIKeyDOASXVJVJMMOIU-UHFFFAOYSA-N
XLogP3.71
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-hydroxyphenyl)-2-(4-hydroxyphenyl)propanenitrile?
The IUPAC name of 3-(3-bromo-4-hydroxyphenyl)-2-(4-hydroxyphenyl)propanenitrile (CID 44575014) is 3-(3-bromo-4-hydroxyphenyl)-2-(4-hydroxyphenyl)propanenitrile.
What is the SMILES notation for 3-(3-bromo-4-hydroxyphenyl)-2-(4-hydroxyphenyl)propanenitrile?
The canonical SMILES for 3-(3-bromo-4-hydroxyphenyl)-2-(4-hydroxyphenyl)propanenitrile is N#CC(Cc1ccc(O)c(Br)c1)c1ccc(O)cc1.
What is the InChIKey of 3-(3-bromo-4-hydroxyphenyl)-2-(4-hydroxyphenyl)propanenitrile?
The InChIKey is DOASXVJVJMMOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2/c16-14-8-10(1-6-15(14)19)7-12(9-17)11-2-4-13(18)5-3-11/h1-6,8,12,18-19H,7H2.
What are the key properties of 3-(3-bromo-4-hydroxyphenyl)-2-(4-hydroxyphenyl)propanenitrile?
3-(3-bromo-4-hydroxyphenyl)-2-(4-hydroxyphenyl)propanenitrile has a molecular weight of 318.17 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-hydroxyphenyl)-2-(4-hydroxyphenyl)propanenitrile is sourced from PubChem (CID 44575014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).