2-(3-tert-butyl-5-formylphenyl)acetonitrile

C13H15NO — CID 71463327

IUPAC2-(3-tert-butyl-5-formylphenyl)acetonitrile
SMILESCC(C)(C)c1cc(C=O)cc(CC#N)c1
InChIInChI=1S/C13H15NO/c1-13(2,3)12-7-10(4-5-14)6-11(8-12)9-15/h6-9H,4H2,1-3H3
InChIKeyUVMIGSLYEKYLBN-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.86
Rot. Bonds2

About 2-(3-tert-butyl-5-formylphenyl)acetonitrile

2-(3-tert-butyl-5-formylphenyl)acetonitrile (PubChem CID 71463327) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-(3-tert-butyl-5-formylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-tert-butyl-5-formylphenyl)acetonitrile
PubChem CID71463327
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name2-(3-tert-butyl-5-formylphenyl)acetonitrile
SMILESCC(C)(C)c1cc(C=O)cc(CC#N)c1
InChIInChI=1S/C13H15NO/c1-13(2,3)12-7-10(4-5-14)6-11(8-12)9-15/h6-9H,4H2,1-3H3
InChIKeyUVMIGSLYEKYLBN-UHFFFAOYSA-N
XLogP2.86
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-tert-butyl-5-formylphenyl)acetonitrile?
The IUPAC name of 2-(3-tert-butyl-5-formylphenyl)acetonitrile (CID 71463327) is 2-(3-tert-butyl-5-formylphenyl)acetonitrile.
What is the SMILES notation for 2-(3-tert-butyl-5-formylphenyl)acetonitrile?
The canonical SMILES for 2-(3-tert-butyl-5-formylphenyl)acetonitrile is CC(C)(C)c1cc(C=O)cc(CC#N)c1.
What is the InChIKey of 2-(3-tert-butyl-5-formylphenyl)acetonitrile?
The InChIKey is UVMIGSLYEKYLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-13(2,3)12-7-10(4-5-14)6-11(8-12)9-15/h6-9H,4H2,1-3H3.
What are the key properties of 2-(3-tert-butyl-5-formylphenyl)acetonitrile?
2-(3-tert-butyl-5-formylphenyl)acetonitrile has a molecular weight of 201.27 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-5-formylphenyl)acetonitrile is sourced from PubChem (CID 71463327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).