2-(3,4-dihydroxyphenyl)-2-methylbutanenitrile

C11H13NO2 — CID 58364008

IUPAC2-(3,4-dihydroxyphenyl)-2-methylbutanenitrile
SMILESCCC(C)(C#N)c1ccc(O)c(O)c1
InChIInChI=1S/C11H13NO2/c1-3-11(2,7-12)8-4-5-9(13)10(14)6-8/h4-6,13-14H,3H2,1-2H3
InChIKeyCPORKFKQBDMZRF-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.29
Rot. Bonds2

About 2-(3,4-dihydroxyphenyl)-2-methylbutanenitrile

2-(3,4-dihydroxyphenyl)-2-methylbutanenitrile (PubChem CID 58364008) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-2-methylbutanenitrile.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-2-methylbutanenitrile
PubChem CID58364008
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name2-(3,4-dihydroxyphenyl)-2-methylbutanenitrile
SMILESCCC(C)(C#N)c1ccc(O)c(O)c1
InChIInChI=1S/C11H13NO2/c1-3-11(2,7-12)8-4-5-9(13)10(14)6-8/h4-6,13-14H,3H2,1-2H3
InChIKeyCPORKFKQBDMZRF-UHFFFAOYSA-N
XLogP2.29
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.29
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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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-2-methylbutanenitrile?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-2-methylbutanenitrile (CID 58364008) is 2-(3,4-dihydroxyphenyl)-2-methylbutanenitrile.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-2-methylbutanenitrile?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-2-methylbutanenitrile is CCC(C)(C#N)c1ccc(O)c(O)c1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-2-methylbutanenitrile?
The InChIKey is CPORKFKQBDMZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-3-11(2,7-12)8-4-5-9(13)10(14)6-8/h4-6,13-14H,3H2,1-2H3.
What are the key properties of 2-(3,4-dihydroxyphenyl)-2-methylbutanenitrile?
2-(3,4-dihydroxyphenyl)-2-methylbutanenitrile has a molecular weight of 191.23 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-2-methylbutanenitrile is sourced from PubChem (CID 58364008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).