4-tert-butyl-5-hydroxy-2-methylbenzonitrile

C12H15NO — CID 117281522

IUPAC4-tert-butyl-5-hydroxy-2-methylbenzonitrile
SMILESCc1cc(C(C)(C)C)c(O)cc1C#N
InChIInChI=1S/C12H15NO/c1-8-5-10(12(2,3)4)11(14)6-9(8)7-13/h5-6,14H,1-4H3
InChIKeyDRQZXGHMFYIHMO-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.87
Rot. Bonds

About 4-tert-butyl-5-hydroxy-2-methylbenzonitrile

4-tert-butyl-5-hydroxy-2-methylbenzonitrile (PubChem CID 117281522) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 4-tert-butyl-5-hydroxy-2-methylbenzonitrile.

Molecular Properties

Compound Name4-tert-butyl-5-hydroxy-2-methylbenzonitrile
PubChem CID117281522
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name4-tert-butyl-5-hydroxy-2-methylbenzonitrile
SMILESCc1cc(C(C)(C)C)c(O)cc1C#N
InChIInChI=1S/C12H15NO/c1-8-5-10(12(2,3)4)11(14)6-9(8)7-13/h5-6,14H,1-4H3
InChIKeyDRQZXGHMFYIHMO-UHFFFAOYSA-N
XLogP2.87
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-hydroxy-2-methylbenzonitrile?
The IUPAC name of 4-tert-butyl-5-hydroxy-2-methylbenzonitrile (CID 117281522) is 4-tert-butyl-5-hydroxy-2-methylbenzonitrile.
What is the SMILES notation for 4-tert-butyl-5-hydroxy-2-methylbenzonitrile?
The canonical SMILES for 4-tert-butyl-5-hydroxy-2-methylbenzonitrile is Cc1cc(C(C)(C)C)c(O)cc1C#N.
What is the InChIKey of 4-tert-butyl-5-hydroxy-2-methylbenzonitrile?
The InChIKey is DRQZXGHMFYIHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-8-5-10(12(2,3)4)11(14)6-9(8)7-13/h5-6,14H,1-4H3.
What are the key properties of 4-tert-butyl-5-hydroxy-2-methylbenzonitrile?
4-tert-butyl-5-hydroxy-2-methylbenzonitrile has a molecular weight of 189.26 g/mol, XLogP of 2.87, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-hydroxy-2-methylbenzonitrile is sourced from PubChem (CID 117281522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).