3-hydroxy-4-(2-methylbutan-2-yl)benzonitrile

C12H15NO — CID 154951803

IUPAC3-hydroxy-4-(2-methylbutan-2-yl)benzonitrile
SMILESCCC(C)(C)c1ccc(C#N)cc1O
InChIInChI=1S/C12H15NO/c1-4-12(2,3)10-6-5-9(8-13)7-11(10)14/h5-7,14H,4H2,1-3H3
InChIKeyYIRQQFJXEWIYCX-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.95
Rot. Bonds2

About 3-hydroxy-4-(2-methylbutan-2-yl)benzonitrile

3-hydroxy-4-(2-methylbutan-2-yl)benzonitrile (PubChem CID 154951803) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 3-hydroxy-4-(2-methylbutan-2-yl)benzonitrile.

Molecular Properties

Compound Name3-hydroxy-4-(2-methylbutan-2-yl)benzonitrile
PubChem CID154951803
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name3-hydroxy-4-(2-methylbutan-2-yl)benzonitrile
SMILESCCC(C)(C)c1ccc(C#N)cc1O
InChIInChI=1S/C12H15NO/c1-4-12(2,3)10-6-5-9(8-13)7-11(10)14/h5-7,14H,4H2,1-3H3
InChIKeyYIRQQFJXEWIYCX-UHFFFAOYSA-N
XLogP2.95
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-hydroxy-4-(2-methylbutan-2-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxy-3-(2-methylpentadecan-2-yl)benzonitrile
CID 91884767
4,5-dimethyl-2-(2-methylbutan-2-yl)phenol
CID 130033349
4-(2-methylbutan-2-yl)benzonitrile
CID 20726493
N-(4-cyano-2-hydroxyphenyl)-2,2-dimethylbutanamide
CID 58716032
3-fluoro-4-(2-methyl-1-sulfanylpropan-2-yl)benzonitrile
CID 155095902
6-cyano-N-methyl-5-(2-methylbutan-2-yl)pyridine-2-carboxamide
CID 176965224
4-amino-3-hydroxybenzonitrile;hydrochloride
CID 57364476
3-hydroxy-4-[[2-(2-methylbutan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]benzonitrile
CID 18937427
3-hydroxy-4-(hydroxymethyl)benzonitrile
CID 18779740
6-methyl-5-(2-methylbutan-2-yl)pyridine-3-carbonitrile
CID 154965989
4-(bromomethyl)-3-hydroxybenzonitrile
CID 91883682
3-tert-butyl-4,5-dihydroxybenzonitrile
CID 23435284

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(2-methylbutan-2-yl)benzonitrile?
The IUPAC name of 3-hydroxy-4-(2-methylbutan-2-yl)benzonitrile (CID 154951803) is 3-hydroxy-4-(2-methylbutan-2-yl)benzonitrile.
What is the SMILES notation for 3-hydroxy-4-(2-methylbutan-2-yl)benzonitrile?
The canonical SMILES for 3-hydroxy-4-(2-methylbutan-2-yl)benzonitrile is CCC(C)(C)c1ccc(C#N)cc1O.
What is the InChIKey of 3-hydroxy-4-(2-methylbutan-2-yl)benzonitrile?
The InChIKey is YIRQQFJXEWIYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-4-12(2,3)10-6-5-9(8-13)7-11(10)14/h5-7,14H,4H2,1-3H3.
What are the key properties of 3-hydroxy-4-(2-methylbutan-2-yl)benzonitrile?
3-hydroxy-4-(2-methylbutan-2-yl)benzonitrile has a molecular weight of 189.26 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(2-methylbutan-2-yl)benzonitrile is sourced from PubChem (CID 154951803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).