3-[3-(2,2-dimethylpropoxy)phenyl]-2-methylprop-2-enenitrile

C15H19NO — CID 174135410

IUPAC3-[3-(2,2-dimethylpropoxy)phenyl]-2-methylprop-2-enenitrile
SMILESCC(C#N)=Cc1cccc(OCC(C)(C)C)c1
InChIInChI=1S/C15H19NO/c1-12(10-16)8-13-6-5-7-14(9-13)17-11-15(2,3)4/h5-9H,11H2,1-4H3
InChIKeySZLHMUSGMAFBMJ-UHFFFAOYSA-N
MW229.32 g/mol
LogP4.04
Rot. Bonds3

About 3-[3-(2,2-dimethylpropoxy)phenyl]-2-methylprop-2-enenitrile

3-[3-(2,2-dimethylpropoxy)phenyl]-2-methylprop-2-enenitrile (PubChem CID 174135410) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 3-[3-(2,2-dimethylpropoxy)phenyl]-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name3-[3-(2,2-dimethylpropoxy)phenyl]-2-methylprop-2-enenitrile
PubChem CID174135410
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name3-[3-(2,2-dimethylpropoxy)phenyl]-2-methylprop-2-enenitrile
SMILESCC(C#N)=Cc1cccc(OCC(C)(C)C)c1
InChIInChI=1S/C15H19NO/c1-12(10-16)8-13-6-5-7-14(9-13)17-11-15(2,3)4/h5-9H,11H2,1-4H3
InChIKeySZLHMUSGMAFBMJ-UHFFFAOYSA-N
XLogP4.04
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-dimethylpropoxy)phenyl]-2-methylprop-2-enenitrile?
The IUPAC name of 3-[3-(2,2-dimethylpropoxy)phenyl]-2-methylprop-2-enenitrile (CID 174135410) is 3-[3-(2,2-dimethylpropoxy)phenyl]-2-methylprop-2-enenitrile.
What is the SMILES notation for 3-[3-(2,2-dimethylpropoxy)phenyl]-2-methylprop-2-enenitrile?
The canonical SMILES for 3-[3-(2,2-dimethylpropoxy)phenyl]-2-methylprop-2-enenitrile is CC(C#N)=Cc1cccc(OCC(C)(C)C)c1.
What is the InChIKey of 3-[3-(2,2-dimethylpropoxy)phenyl]-2-methylprop-2-enenitrile?
The InChIKey is SZLHMUSGMAFBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c1-12(10-16)8-13-6-5-7-14(9-13)17-11-15(2,3)4/h5-9H,11H2,1-4H3.
What are the key properties of 3-[3-(2,2-dimethylpropoxy)phenyl]-2-methylprop-2-enenitrile?
3-[3-(2,2-dimethylpropoxy)phenyl]-2-methylprop-2-enenitrile has a molecular weight of 229.32 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-dimethylpropoxy)phenyl]-2-methylprop-2-enenitrile is sourced from PubChem (CID 174135410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).