3-tert-butyl-4,5-dihydroxybenzonitrile

C11H13NO2 — CID 23435284

IUPAC3-tert-butyl-4,5-dihydroxybenzonitrile
SMILESCC(C)(C)c1cc(C#N)cc(O)c1O
InChIInChI=1S/C11H13NO2/c1-11(2,3)8-4-7(6-12)5-9(13)10(8)14/h4-5,13-14H,1-3H3
InChIKeyFRDPWLQMNAJPST-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.27
Rot. Bonds

About 3-tert-butyl-4,5-dihydroxybenzonitrile

3-tert-butyl-4,5-dihydroxybenzonitrile (PubChem CID 23435284) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 3-tert-butyl-4,5-dihydroxybenzonitrile.

Molecular Properties

Compound Name3-tert-butyl-4,5-dihydroxybenzonitrile
PubChem CID23435284
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name3-tert-butyl-4,5-dihydroxybenzonitrile
SMILESCC(C)(C)c1cc(C#N)cc(O)c1O
InChIInChI=1S/C11H13NO2/c1-11(2,3)8-4-7(6-12)5-9(13)10(8)14/h4-5,13-14H,1-3H3
InChIKeyFRDPWLQMNAJPST-UHFFFAOYSA-N
XLogP2.27
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-tert-butyl-4-hydroxybenzonitrile
CID 21018
3,5-ditert-butyl-4-(2,6-ditert-butyl-4-cyanophenyl)benzonitrile
CID 67297974
3,4-dihydroxy-5-methylbenzonitrile
CID 101349951
3,5-ditert-butyl-4-[2-(2,6-ditert-butyl-4-cyanophenyl)ethyl]benzonitrile
CID 67297904
3,4-dihydroxy-5-iodobenzonitrile
CID 86050073
3-tert-butyl-5-[2-(3-tert-butyl-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol
CID 102013342
4-tert-butyl-5-hydroxy-2-methylbenzonitrile
CID 117281522
3,5-ditert-butylbenzonitrile
CID 3682565
4-hydroxy-3,5-bis(trideuteriomethyl)benzonitrile
CID 53496781
3-tert-butyl-5-ethyl-2-hydroxybenzonitrile
CID 117291785
3-hydroxy-4-(2-methylbutan-2-yl)benzonitrile
CID 154951803
4-amino-3-hydroxy-5-methylbenzonitrile
CID 131500195

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4,5-dihydroxybenzonitrile?
The IUPAC name of 3-tert-butyl-4,5-dihydroxybenzonitrile (CID 23435284) is 3-tert-butyl-4,5-dihydroxybenzonitrile.
What is the SMILES notation for 3-tert-butyl-4,5-dihydroxybenzonitrile?
The canonical SMILES for 3-tert-butyl-4,5-dihydroxybenzonitrile is CC(C)(C)c1cc(C#N)cc(O)c1O.
What is the InChIKey of 3-tert-butyl-4,5-dihydroxybenzonitrile?
The InChIKey is FRDPWLQMNAJPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-11(2,3)8-4-7(6-12)5-9(13)10(8)14/h4-5,13-14H,1-3H3.
What are the key properties of 3-tert-butyl-4,5-dihydroxybenzonitrile?
3-tert-butyl-4,5-dihydroxybenzonitrile has a molecular weight of 191.23 g/mol, XLogP of 2.27, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4,5-dihydroxybenzonitrile is sourced from PubChem (CID 23435284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).