4-(3-hydroxy-3-methylbut-1-ynyl)benzonitrile

C12H11NO — CID 2822155

IUPAC4-(3-hydroxy-3-methylbut-1-ynyl)benzonitrile
SMILESCC(C)(O)C#Cc1ccc(C#N)cc1
InChIInChI=1S/C12H11NO/c1-12(2,14)8-7-10-3-5-11(9-13)6-4-10/h3-6,14H,1-2H3
InChIKeyTVANBECCZHGWDQ-UHFFFAOYSA-N
MW185.23 g/mol
LogP1.68
Rot. Bonds

About 4-(3-hydroxy-3-methylbut-1-ynyl)benzonitrile

4-(3-hydroxy-3-methylbut-1-ynyl)benzonitrile (PubChem CID 2822155) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 4-(3-hydroxy-3-methylbut-1-ynyl)benzonitrile.

Molecular Properties

Compound Name4-(3-hydroxy-3-methylbut-1-ynyl)benzonitrile
PubChem CID2822155
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name4-(3-hydroxy-3-methylbut-1-ynyl)benzonitrile
SMILESCC(C)(O)C#Cc1ccc(C#N)cc1
InChIInChI=1S/C12H11NO/c1-12(2,14)8-7-10-3-5-11(9-13)6-4-10/h3-6,14H,1-2H3
InChIKeyTVANBECCZHGWDQ-UHFFFAOYSA-N
XLogP1.68
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-3-methylbut-1-ynyl)benzonitrile?
The IUPAC name of 4-(3-hydroxy-3-methylbut-1-ynyl)benzonitrile (CID 2822155) is 4-(3-hydroxy-3-methylbut-1-ynyl)benzonitrile.
What is the SMILES notation for 4-(3-hydroxy-3-methylbut-1-ynyl)benzonitrile?
The canonical SMILES for 4-(3-hydroxy-3-methylbut-1-ynyl)benzonitrile is CC(C)(O)C#Cc1ccc(C#N)cc1.
What is the InChIKey of 4-(3-hydroxy-3-methylbut-1-ynyl)benzonitrile?
The InChIKey is TVANBECCZHGWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO/c1-12(2,14)8-7-10-3-5-11(9-13)6-4-10/h3-6,14H,1-2H3.
What are the key properties of 4-(3-hydroxy-3-methylbut-1-ynyl)benzonitrile?
4-(3-hydroxy-3-methylbut-1-ynyl)benzonitrile has a molecular weight of 185.23 g/mol, XLogP of 1.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-3-methylbut-1-ynyl)benzonitrile is sourced from PubChem (CID 2822155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).