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

C₁₂H₁₅NO — CID 154951803

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 Name: 3-hydroxy-4-(2-methylbutan-2-yl)benzonitrile
• PubChem CID: 154951803
• Molecular Formula: C₁₂H₁₅NO
• Molecular Weight: 189.26 g/mol
• Exact Mass: 189.12
• IUPAC Name: 3-hydroxy-4-(2-methylbutan-2-yl)benzonitrile
• SMILES: CCC(C)(C)c1ccc(C#N)cc1O
• InChI: InChI=1S/C12H15NO/c1-4-12(2,3)10-6-5-9(8-13)7-11(10)14/h5-7,14H,4H2,1-3H3
• InChIKey: YIRQQFJXEWIYCX-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 44.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	189.26
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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).

Sources

• PubChem CID 154951803 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.