5-hydroxy-2-(2-methylprop-2-enyl)benzonitrile

C11H11NO — CID 67896765

IUPAC5-hydroxy-2-(2-methylprop-2-enyl)benzonitrile
SMILESC=C(C)Cc1ccc(O)cc1C#N
InChIInChI=1S/C11H11NO/c1-8(2)5-9-3-4-11(13)6-10(9)7-12/h3-4,6,13H,1,5H2,2H3
InChIKeyTWEXHXOGXHNXIQ-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.38
Rot. Bonds2

About 5-hydroxy-2-(2-methylprop-2-enyl)benzonitrile

5-hydroxy-2-(2-methylprop-2-enyl)benzonitrile (PubChem CID 67896765) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 5-hydroxy-2-(2-methylprop-2-enyl)benzonitrile.

Molecular Properties

Compound Name5-hydroxy-2-(2-methylprop-2-enyl)benzonitrile
PubChem CID67896765
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name5-hydroxy-2-(2-methylprop-2-enyl)benzonitrile
SMILESC=C(C)Cc1ccc(O)cc1C#N
InChIInChI=1S/C11H11NO/c1-8(2)5-9-3-4-11(13)6-10(9)7-12/h3-4,6,13H,1,5H2,2H3
InChIKeyTWEXHXOGXHNXIQ-UHFFFAOYSA-N
XLogP2.38
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[3-cyano-4-(2-methylprop-2-enyl)phenyl]benzoic acid
CID 67896583
2-(2-methylprop-2-enyl)benzene-1,4-diol
CID 19744956
5-hydroxy-2-pentylbenzonitrile
CID 20571558
2-(3-aminobutyl)-5-hydroxybenzonitrile
CID 130054358
2-hydroxy-5-(2-methylprop-2-enoxy)benzonitrile
CID 130411265
2,4-dihydroxybenzonitrile
CID 3017520
2-fluoro-5-hydroxybenzonitrile;hydrochloride
CID 145086137
2-[(1S)-1-aminopropyl]-4-hydroxybenzonitrile
CID 130642076
3-(2-methylprop-2-enyl)phenol
CID 91657296
2-(hydroxymethyl)-5-methylsulfanylbenzonitrile
CID 91881430
5-bromo-2-(hydroxymethyl)benzonitrile
CID 91883254
5-amino-2-(hydroxymethyl)benzonitrile
CID 91883278

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(2-methylprop-2-enyl)benzonitrile?
The IUPAC name of 5-hydroxy-2-(2-methylprop-2-enyl)benzonitrile (CID 67896765) is 5-hydroxy-2-(2-methylprop-2-enyl)benzonitrile.
What is the SMILES notation for 5-hydroxy-2-(2-methylprop-2-enyl)benzonitrile?
The canonical SMILES for 5-hydroxy-2-(2-methylprop-2-enyl)benzonitrile is C=C(C)Cc1ccc(O)cc1C#N.
What is the InChIKey of 5-hydroxy-2-(2-methylprop-2-enyl)benzonitrile?
The InChIKey is TWEXHXOGXHNXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-8(2)5-9-3-4-11(13)6-10(9)7-12/h3-4,6,13H,1,5H2,2H3.
What are the key properties of 5-hydroxy-2-(2-methylprop-2-enyl)benzonitrile?
5-hydroxy-2-(2-methylprop-2-enyl)benzonitrile has a molecular weight of 173.21 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(2-methylprop-2-enyl)benzonitrile is sourced from PubChem (CID 67896765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).