3-tert-butyl-5-ethyl-2-hydroxybenzonitrile

C13H17NO — CID 117291785

IUPAC3-tert-butyl-5-ethyl-2-hydroxybenzonitrile
SMILESCCc1cc(C#N)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C13H17NO/c1-5-9-6-10(8-14)12(15)11(7-9)13(2,3)4/h6-7,15H,5H2,1-4H3
InChIKeyNNVPTEKQRYTNJA-UHFFFAOYSA-N
MW203.28 g/mol
LogP3.12
Rot. Bonds1

About 3-tert-butyl-5-ethyl-2-hydroxybenzonitrile

3-tert-butyl-5-ethyl-2-hydroxybenzonitrile (PubChem CID 117291785) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 3-tert-butyl-5-ethyl-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-tert-butyl-5-ethyl-2-hydroxybenzonitrile
PubChem CID117291785
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name3-tert-butyl-5-ethyl-2-hydroxybenzonitrile
SMILESCCc1cc(C#N)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C13H17NO/c1-5-9-6-10(8-14)12(15)11(7-9)13(2,3)4/h6-7,15H,5H2,1-4H3
InChIKeyNNVPTEKQRYTNJA-UHFFFAOYSA-N
XLogP3.12
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-tert-butyl-4-ethyl-6-sulfanylphenol
CID 15789894
2-tert-butyl-4,6-dimethylphenol;2,6-ditert-butyl-4-ethylphenol;2,6-ditert-butyl-4-methylphenol
CID 161122841
1,1-bis(2,6-ditert-butyl-4-ethylphenyl)-2,2-dimethylpropan-1-ol
CID 158209428
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedinitrile
CID 21351406
ethyl 2-(3-cyano-5-ethyl-2-hydroxyphenyl)acetate
CID 134614627
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enenitrile
CID 143270223
3,5-ditert-butyl-2-hydroxybenzonitrile;2,4-ditert-butyl-6-(2H-tetrazol-5-yl)phenol
CID 159715166
2,6-ditert-butyl-4-(2-methylpropyl)phenol
CID 161371021
4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylamino)phenyl]methyl]-2,6-ditert-butylphenol
CID 174668759
2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-(4-propan-2-ylphenyl)methyl]-4-ethylphenol
CID 101304331
2,6-ditert-butyl-4-[(4-ethylanilino)methyl]phenol
CID 71376111
bis(2-tert-butyl-4-ethylphenol);methane
CID 174954816

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-ethyl-2-hydroxybenzonitrile?
The IUPAC name of 3-tert-butyl-5-ethyl-2-hydroxybenzonitrile (CID 117291785) is 3-tert-butyl-5-ethyl-2-hydroxybenzonitrile.
What is the SMILES notation for 3-tert-butyl-5-ethyl-2-hydroxybenzonitrile?
The canonical SMILES for 3-tert-butyl-5-ethyl-2-hydroxybenzonitrile is CCc1cc(C#N)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3-tert-butyl-5-ethyl-2-hydroxybenzonitrile?
The InChIKey is NNVPTEKQRYTNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-5-9-6-10(8-14)12(15)11(7-9)13(2,3)4/h6-7,15H,5H2,1-4H3.
What are the key properties of 3-tert-butyl-5-ethyl-2-hydroxybenzonitrile?
3-tert-butyl-5-ethyl-2-hydroxybenzonitrile has a molecular weight of 203.28 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-ethyl-2-hydroxybenzonitrile is sourced from PubChem (CID 117291785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).