3-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-(4-hydroxyphenyl)propanenitrile

C16H15NO3 — CID 44575018

IUPAC3-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-(4-hydroxyphenyl)propanenitrile
SMILESN#CC(Cc1ccc(O)c(CO)c1)c1ccc(O)cc1
InChIInChI=1S/C16H15NO3/c17-9-13(12-2-4-15(19)5-3-12)7-11-1-6-16(20)14(8-11)10-18/h1-6,8,13,18-20H,7,10H2
InChIKeyWJXTWBAKYAXASB-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.44
Rot. Bonds4

About 3-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-(4-hydroxyphenyl)propanenitrile

3-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-(4-hydroxyphenyl)propanenitrile (PubChem CID 44575018) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-(4-hydroxyphenyl)propanenitrile.

Molecular Properties

Compound Name3-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-(4-hydroxyphenyl)propanenitrile
PubChem CID44575018
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name3-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-(4-hydroxyphenyl)propanenitrile
SMILESN#CC(Cc1ccc(O)c(CO)c1)c1ccc(O)cc1
InChIInChI=1S/C16H15NO3/c17-9-13(12-2-4-15(19)5-3-12)7-11-1-6-16(20)14(8-11)10-18/h1-6,8,13,18-20H,7,10H2
InChIKeyWJXTWBAKYAXASB-UHFFFAOYSA-N
XLogP2.44
TPSA84.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-(4-hydroxyphenyl)propanenitrile?
The IUPAC name of 3-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-(4-hydroxyphenyl)propanenitrile (CID 44575018) is 3-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-(4-hydroxyphenyl)propanenitrile.
What is the SMILES notation for 3-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-(4-hydroxyphenyl)propanenitrile?
The canonical SMILES for 3-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-(4-hydroxyphenyl)propanenitrile is N#CC(Cc1ccc(O)c(CO)c1)c1ccc(O)cc1.
What is the InChIKey of 3-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-(4-hydroxyphenyl)propanenitrile?
The InChIKey is WJXTWBAKYAXASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c17-9-13(12-2-4-15(19)5-3-12)7-11-1-6-16(20)14(8-11)10-18/h1-6,8,13,18-20H,7,10H2.
What are the key properties of 3-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-(4-hydroxyphenyl)propanenitrile?
3-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-(4-hydroxyphenyl)propanenitrile has a molecular weight of 269.30 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-(4-hydroxyphenyl)propanenitrile is sourced from PubChem (CID 44575018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).