3-hydroxy-2-(2-hydroxyphenyl)-6-propylbenzonitrile

C16H15NO2 — CID 54067324

IUPAC3-hydroxy-2-(2-hydroxyphenyl)-6-propylbenzonitrile
SMILESCCCc1ccc(O)c(-c2ccccc2O)c1C#N
InChIInChI=1S/C16H15NO2/c1-2-5-11-8-9-15(19)16(13(11)10-17)12-6-3-4-7-14(12)18/h3-4,6-9,18-19H,2,5H2,1H3
InChIKeyMDXSMTJKALAZRG-UHFFFAOYSA-N
MW253.30 g/mol
LogP3.59
Rot. Bonds3

About 3-hydroxy-2-(2-hydroxyphenyl)-6-propylbenzonitrile

3-hydroxy-2-(2-hydroxyphenyl)-6-propylbenzonitrile (PubChem CID 54067324) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-hydroxy-2-(2-hydroxyphenyl)-6-propylbenzonitrile.

Molecular Properties

Compound Name3-hydroxy-2-(2-hydroxyphenyl)-6-propylbenzonitrile
PubChem CID54067324
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name3-hydroxy-2-(2-hydroxyphenyl)-6-propylbenzonitrile
SMILESCCCc1ccc(O)c(-c2ccccc2O)c1C#N
InChIInChI=1S/C16H15NO2/c1-2-5-11-8-9-15(19)16(13(11)10-17)12-6-3-4-7-14(12)18/h3-4,6-9,18-19H,2,5H2,1H3
InChIKeyMDXSMTJKALAZRG-UHFFFAOYSA-N
XLogP3.59
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(2-hydroxyphenyl)-6-propylbenzonitrile?
The IUPAC name of 3-hydroxy-2-(2-hydroxyphenyl)-6-propylbenzonitrile (CID 54067324) is 3-hydroxy-2-(2-hydroxyphenyl)-6-propylbenzonitrile.
What is the SMILES notation for 3-hydroxy-2-(2-hydroxyphenyl)-6-propylbenzonitrile?
The canonical SMILES for 3-hydroxy-2-(2-hydroxyphenyl)-6-propylbenzonitrile is CCCc1ccc(O)c(-c2ccccc2O)c1C#N.
What is the InChIKey of 3-hydroxy-2-(2-hydroxyphenyl)-6-propylbenzonitrile?
The InChIKey is MDXSMTJKALAZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c1-2-5-11-8-9-15(19)16(13(11)10-17)12-6-3-4-7-14(12)18/h3-4,6-9,18-19H,2,5H2,1H3.
What are the key properties of 3-hydroxy-2-(2-hydroxyphenyl)-6-propylbenzonitrile?
3-hydroxy-2-(2-hydroxyphenyl)-6-propylbenzonitrile has a molecular weight of 253.30 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2-hydroxyphenyl)-6-propylbenzonitrile is sourced from PubChem (CID 54067324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).