2-hydroxy-5-[3-(2-methylpropyl)phenyl]benzonitrile

C17H17NO — CID 116546535

IUPAC2-hydroxy-5-[3-(2-methylpropyl)phenyl]benzonitrile
SMILESCC(C)Cc1cccc(-c2ccc(O)c(C#N)c2)c1
InChIInChI=1S/C17H17NO/c1-12(2)8-13-4-3-5-14(9-13)15-6-7-17(19)16(10-15)11-18/h3-7,9-10,12,19H,8H2,1-2H3
InChIKeyJFJNDDNFNXYIEN-UHFFFAOYSA-N
MW251.33 g/mol
LogP4.13
Rot. Bonds3

About 2-hydroxy-5-[3-(2-methylpropyl)phenyl]benzonitrile

2-hydroxy-5-[3-(2-methylpropyl)phenyl]benzonitrile (PubChem CID 116546535) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-hydroxy-5-[3-(2-methylpropyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-hydroxy-5-[3-(2-methylpropyl)phenyl]benzonitrile
PubChem CID116546535
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name2-hydroxy-5-[3-(2-methylpropyl)phenyl]benzonitrile
SMILESCC(C)Cc1cccc(-c2ccc(O)c(C#N)c2)c1
InChIInChI=1S/C17H17NO/c1-12(2)8-13-4-3-5-14(9-13)15-6-7-17(19)16(10-15)11-18/h3-7,9-10,12,19H,8H2,1-2H3
InChIKeyJFJNDDNFNXYIEN-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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Related Compounds

2-hydroxy-5-(3-methylphenyl)benzonitrile
CID 53219819
3-[4-hydroxy-3-(2-methylpropyl)phenyl]benzonitrile
CID 57081327
3-(2-methylpropyl)benzonitrile
CID 19024755
2-hydroxy-5-(3-methylsulfonylphenyl)benzonitrile
CID 53220172
2-hydroxy-5-(4-hydroxyphenyl)benzonitrile
CID 53219834
3-(3-cyano-4-hydroxyphenyl)benzamide
CID 53219963
2-methyl-5-[3-(2-methylpropyl)phenyl]aniline
CID 116545232
2-hydroxy-5-(4-methylsulfanylphenyl)benzonitrile
CID 53219996
4-[4-hydroxy-3-(2-methylpropyl)phenyl]benzonitrile
CID 57059839
3-[3-(2-methylpropyl)phenyl]thiophene
CID 20771915
2-methoxy-6-[3-(2-methylpropyl)phenyl]naphthalene
CID 173309797
(3S)-3-amino-4-[3-(4-chloro-3-cyanophenyl)phenyl]butanoic acid
CID 175945117

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[3-(2-methylpropyl)phenyl]benzonitrile?
The IUPAC name of 2-hydroxy-5-[3-(2-methylpropyl)phenyl]benzonitrile (CID 116546535) is 2-hydroxy-5-[3-(2-methylpropyl)phenyl]benzonitrile.
What is the SMILES notation for 2-hydroxy-5-[3-(2-methylpropyl)phenyl]benzonitrile?
The canonical SMILES for 2-hydroxy-5-[3-(2-methylpropyl)phenyl]benzonitrile is CC(C)Cc1cccc(-c2ccc(O)c(C#N)c2)c1.
What is the InChIKey of 2-hydroxy-5-[3-(2-methylpropyl)phenyl]benzonitrile?
The InChIKey is JFJNDDNFNXYIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c1-12(2)8-13-4-3-5-14(9-13)15-6-7-17(19)16(10-15)11-18/h3-7,9-10,12,19H,8H2,1-2H3.
What are the key properties of 2-hydroxy-5-[3-(2-methylpropyl)phenyl]benzonitrile?
2-hydroxy-5-[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 2-hydroxy-5-[3-(2-methylpropyl)phenyl]benzonitrile is sourced from PubChem (CID 116546535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).