2-(4-tert-butyl-2-formylphenoxy)acetonitrile

C13H15NO2 — CID 151195831

IUPAC2-(4-tert-butyl-2-formylphenoxy)acetonitrile
SMILESCC(C)(C)c1ccc(OCC#N)c(C=O)c1
InChIInChI=1S/C13H15NO2/c1-13(2,3)11-4-5-12(16-7-6-14)10(8-11)9-15/h4-5,8-9H,7H2,1-3H3
InChIKeyNHGYHWJZOUFHHE-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.70
Rot. Bonds3

About 2-(4-tert-butyl-2-formylphenoxy)acetonitrile

2-(4-tert-butyl-2-formylphenoxy)acetonitrile (PubChem CID 151195831) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-formylphenoxy)acetonitrile.

Molecular Properties

Compound Name2-(4-tert-butyl-2-formylphenoxy)acetonitrile
PubChem CID151195831
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-(4-tert-butyl-2-formylphenoxy)acetonitrile
SMILESCC(C)(C)c1ccc(OCC#N)c(C=O)c1
InChIInChI=1S/C13H15NO2/c1-13(2,3)11-4-5-12(16-7-6-14)10(8-11)9-15/h4-5,8-9H,7H2,1-3H3
InChIKeyNHGYHWJZOUFHHE-UHFFFAOYSA-N
XLogP2.70
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2-formylphenoxy)acetonitrile?
The IUPAC name of 2-(4-tert-butyl-2-formylphenoxy)acetonitrile (CID 151195831) is 2-(4-tert-butyl-2-formylphenoxy)acetonitrile.
What is the SMILES notation for 2-(4-tert-butyl-2-formylphenoxy)acetonitrile?
The canonical SMILES for 2-(4-tert-butyl-2-formylphenoxy)acetonitrile is CC(C)(C)c1ccc(OCC#N)c(C=O)c1.
What is the InChIKey of 2-(4-tert-butyl-2-formylphenoxy)acetonitrile?
The InChIKey is NHGYHWJZOUFHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-13(2,3)11-4-5-12(16-7-6-14)10(8-11)9-15/h4-5,8-9H,7H2,1-3H3.
What are the key properties of 2-(4-tert-butyl-2-formylphenoxy)acetonitrile?
2-(4-tert-butyl-2-formylphenoxy)acetonitrile has a molecular weight of 217.27 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2-formylphenoxy)acetonitrile is sourced from PubChem (CID 151195831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).