3-[4-hydroxy-3-(2-methylpropyl)phenyl]benzonitrile

C17H17NO — CID 57081327

IUPAC3-[4-hydroxy-3-(2-methylpropyl)phenyl]benzonitrile
SMILESCC(C)Cc1cc(-c2cccc(C#N)c2)ccc1O
InChIInChI=1S/C17H17NO/c1-12(2)8-16-10-15(6-7-17(16)19)14-5-3-4-13(9-14)11-18/h3-7,9-10,12,19H,8H2,1-2H3
InChIKeyYJMPNPKHAHDLKQ-UHFFFAOYSA-N
MW251.33 g/mol
LogP4.13
Rot. Bonds3

About 3-[4-hydroxy-3-(2-methylpropyl)phenyl]benzonitrile

3-[4-hydroxy-3-(2-methylpropyl)phenyl]benzonitrile (PubChem CID 57081327) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[4-hydroxy-3-(2-methylpropyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-hydroxy-3-(2-methylpropyl)phenyl]benzonitrile
PubChem CID57081327
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name3-[4-hydroxy-3-(2-methylpropyl)phenyl]benzonitrile
SMILESCC(C)Cc1cc(-c2cccc(C#N)c2)ccc1O
InChIInChI=1S/C17H17NO/c1-12(2)8-16-10-15(6-7-17(16)19)14-5-3-4-13(9-14)11-18/h3-7,9-10,12,19H,8H2,1-2H3
InChIKeyYJMPNPKHAHDLKQ-UHFFFAOYSA-N
XLogP4.13
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3-(2-methylpropyl)phenyl]benzonitrile?
The IUPAC name of 3-[4-hydroxy-3-(2-methylpropyl)phenyl]benzonitrile (CID 57081327) is 3-[4-hydroxy-3-(2-methylpropyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[4-hydroxy-3-(2-methylpropyl)phenyl]benzonitrile?
The canonical SMILES for 3-[4-hydroxy-3-(2-methylpropyl)phenyl]benzonitrile is CC(C)Cc1cc(-c2cccc(C#N)c2)ccc1O.
What is the InChIKey of 3-[4-hydroxy-3-(2-methylpropyl)phenyl]benzonitrile?
The InChIKey is YJMPNPKHAHDLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c1-12(2)8-16-10-15(6-7-17(16)19)14-5-3-4-13(9-14)11-18/h3-7,9-10,12,19H,8H2,1-2H3.
What are the key properties of 3-[4-hydroxy-3-(2-methylpropyl)phenyl]benzonitrile?
3-[4-hydroxy-3-(2-methylpropyl)phenyl]benzonitrile has a molecular weight of 251.33 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-3-(2-methylpropyl)phenyl]benzonitrile is sourced from PubChem (CID 57081327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).