4-hydroxy-5-methyl-2-propan-2-ylbenzonitrile

C11H13NO — CID 130033869

IUPAC4-hydroxy-5-methyl-2-propan-2-ylbenzonitrile
SMILESCc1cc(C#N)c(C(C)C)cc1O
InChIInChI=1S/C11H13NO/c1-7(2)10-5-11(13)8(3)4-9(10)6-12/h4-5,7,13H,1-3H3
InChIKeyRJWFSTJAUIWJND-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.70
Rot. Bonds1

About 4-hydroxy-5-methyl-2-propan-2-ylbenzonitrile

4-hydroxy-5-methyl-2-propan-2-ylbenzonitrile (PubChem CID 130033869) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 4-hydroxy-5-methyl-2-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name4-hydroxy-5-methyl-2-propan-2-ylbenzonitrile
PubChem CID130033869
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name4-hydroxy-5-methyl-2-propan-2-ylbenzonitrile
SMILESCc1cc(C#N)c(C(C)C)cc1O
InChIInChI=1S/C11H13NO/c1-7(2)10-5-11(13)8(3)4-9(10)6-12/h4-5,7,13H,1-3H3
InChIKeyRJWFSTJAUIWJND-UHFFFAOYSA-N
XLogP2.70
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-methyl-2-propan-2-ylbenzonitrile?
The IUPAC name of 4-hydroxy-5-methyl-2-propan-2-ylbenzonitrile (CID 130033869) is 4-hydroxy-5-methyl-2-propan-2-ylbenzonitrile.
What is the SMILES notation for 4-hydroxy-5-methyl-2-propan-2-ylbenzonitrile?
The canonical SMILES for 4-hydroxy-5-methyl-2-propan-2-ylbenzonitrile is Cc1cc(C#N)c(C(C)C)cc1O.
What is the InChIKey of 4-hydroxy-5-methyl-2-propan-2-ylbenzonitrile?
The InChIKey is RJWFSTJAUIWJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-7(2)10-5-11(13)8(3)4-9(10)6-12/h4-5,7,13H,1-3H3.
What are the key properties of 4-hydroxy-5-methyl-2-propan-2-ylbenzonitrile?
4-hydroxy-5-methyl-2-propan-2-ylbenzonitrile has a molecular weight of 175.23 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methyl-2-propan-2-ylbenzonitrile is sourced from PubChem (CID 130033869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).