3,3-diethoxy-2-phenylpropanenitrile

C13H17NO2 — CID 70537918

IUPAC3,3-diethoxy-2-phenylpropanenitrile
SMILESCCOC(OCC)C(C#N)c1ccccc1
InChIInChI=1S/C13H17NO2/c1-3-15-13(16-4-2)12(10-14)11-8-6-5-7-9-11/h5-9,12-13H,3-4H2,1-2H3
InChIKeyGWOJWDSBLAFMDH-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.69
Rot. Bonds6

About 3,3-diethoxy-2-phenylpropanenitrile

3,3-diethoxy-2-phenylpropanenitrile (PubChem CID 70537918) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3,3-diethoxy-2-phenylpropanenitrile.

Molecular Properties

Compound Name3,3-diethoxy-2-phenylpropanenitrile
PubChem CID70537918
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3,3-diethoxy-2-phenylpropanenitrile
SMILESCCOC(OCC)C(C#N)c1ccccc1
InChIInChI=1S/C13H17NO2/c1-3-15-13(16-4-2)12(10-14)11-8-6-5-7-9-11/h5-9,12-13H,3-4H2,1-2H3
InChIKeyGWOJWDSBLAFMDH-UHFFFAOYSA-N
XLogP2.69
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethoxy-2-phenylpropanenitrile?
The IUPAC name of 3,3-diethoxy-2-phenylpropanenitrile (CID 70537918) is 3,3-diethoxy-2-phenylpropanenitrile.
What is the SMILES notation for 3,3-diethoxy-2-phenylpropanenitrile?
The canonical SMILES for 3,3-diethoxy-2-phenylpropanenitrile is CCOC(OCC)C(C#N)c1ccccc1.
What is the InChIKey of 3,3-diethoxy-2-phenylpropanenitrile?
The InChIKey is GWOJWDSBLAFMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-15-13(16-4-2)12(10-14)11-8-6-5-7-9-11/h5-9,12-13H,3-4H2,1-2H3.
What are the key properties of 3,3-diethoxy-2-phenylpropanenitrile?
3,3-diethoxy-2-phenylpropanenitrile has a molecular weight of 219.28 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxy-2-phenylpropanenitrile is sourced from PubChem (CID 70537918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).