4-(5-hydroxy-2-methylphenyl)but-3-ynenitrile

C11H9NO — CID 170474416

IUPAC4-(5-hydroxy-2-methylphenyl)but-3-ynenitrile
SMILESCc1ccc(O)cc1C#CCC#N
InChIInChI=1S/C11H9NO/c1-9-5-6-11(13)8-10(9)4-2-3-7-12/h5-6,8,13H,3H2,1H3
InChIKeyXTEASJZGDBAYKJ-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.97
Rot. Bonds

About 4-(5-hydroxy-2-methylphenyl)but-3-ynenitrile

4-(5-hydroxy-2-methylphenyl)but-3-ynenitrile (PubChem CID 170474416) has the molecular formula C11H9NO and a molecular weight of 171.20 g/mol. Its IUPAC name is 4-(5-hydroxy-2-methylphenyl)but-3-ynenitrile.

Molecular Properties

Compound Name4-(5-hydroxy-2-methylphenyl)but-3-ynenitrile
PubChem CID170474416
Molecular FormulaC11H9NO
Molecular Weight171.20 g/mol
Exact Mass171.07
IUPAC Name4-(5-hydroxy-2-methylphenyl)but-3-ynenitrile
SMILESCc1ccc(O)cc1C#CCC#N
InChIInChI=1S/C11H9NO/c1-9-5-6-11(13)8-10(9)4-2-3-7-12/h5-6,8,13H,3H2,1H3
InChIKeyXTEASJZGDBAYKJ-UHFFFAOYSA-N
XLogP1.97
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.97
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-(5-hydroxy-2-methylphenyl)but-3-ynenitrile?
The IUPAC name of 4-(5-hydroxy-2-methylphenyl)but-3-ynenitrile (CID 170474416) is 4-(5-hydroxy-2-methylphenyl)but-3-ynenitrile.
What is the SMILES notation for 4-(5-hydroxy-2-methylphenyl)but-3-ynenitrile?
The canonical SMILES for 4-(5-hydroxy-2-methylphenyl)but-3-ynenitrile is Cc1ccc(O)cc1C#CCC#N.
What is the InChIKey of 4-(5-hydroxy-2-methylphenyl)but-3-ynenitrile?
The InChIKey is XTEASJZGDBAYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO/c1-9-5-6-11(13)8-10(9)4-2-3-7-12/h5-6,8,13H,3H2,1H3.
What are the key properties of 4-(5-hydroxy-2-methylphenyl)but-3-ynenitrile?
4-(5-hydroxy-2-methylphenyl)but-3-ynenitrile has a molecular weight of 171.20 g/mol, XLogP of 1.97, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hydroxy-2-methylphenyl)but-3-ynenitrile is sourced from PubChem (CID 170474416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).