4-(3-hydroxy-4-methylphenyl)but-3-enenitrile

C11H11NO — CID 170799291

IUPAC4-(3-hydroxy-4-methylphenyl)but-3-enenitrile
SMILESCc1ccc(C=CCC#N)cc1O
InChIInChI=1S/C11H11NO/c1-9-5-6-10(8-11(9)13)4-2-3-7-12/h2,4-6,8,13H,3H2,1H3
InChIKeyPLHDUIQOMYDYQL-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.63
Rot. Bonds2

About 4-(3-hydroxy-4-methylphenyl)but-3-enenitrile

4-(3-hydroxy-4-methylphenyl)but-3-enenitrile (PubChem CID 170799291) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 4-(3-hydroxy-4-methylphenyl)but-3-enenitrile.

Molecular Properties

Compound Name4-(3-hydroxy-4-methylphenyl)but-3-enenitrile
PubChem CID170799291
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name4-(3-hydroxy-4-methylphenyl)but-3-enenitrile
SMILESCc1ccc(C=CCC#N)cc1O
InChIInChI=1S/C11H11NO/c1-9-5-6-10(8-11(9)13)4-2-3-7-12/h2,4-6,8,13H,3H2,1H3
InChIKeyPLHDUIQOMYDYQL-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-4-methylphenyl)but-3-enenitrile?
The IUPAC name of 4-(3-hydroxy-4-methylphenyl)but-3-enenitrile (CID 170799291) is 4-(3-hydroxy-4-methylphenyl)but-3-enenitrile.
What is the SMILES notation for 4-(3-hydroxy-4-methylphenyl)but-3-enenitrile?
The canonical SMILES for 4-(3-hydroxy-4-methylphenyl)but-3-enenitrile is Cc1ccc(C=CCC#N)cc1O.
What is the InChIKey of 4-(3-hydroxy-4-methylphenyl)but-3-enenitrile?
The InChIKey is PLHDUIQOMYDYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-9-5-6-10(8-11(9)13)4-2-3-7-12/h2,4-6,8,13H,3H2,1H3.
What are the key properties of 4-(3-hydroxy-4-methylphenyl)but-3-enenitrile?
4-(3-hydroxy-4-methylphenyl)but-3-enenitrile has a molecular weight of 173.21 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-4-methylphenyl)but-3-enenitrile is sourced from PubChem (CID 170799291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).