3-ethoxy-3-phenylprop-2-enenitrile

C11H11NO — CID 86091715

IUPAC3-ethoxy-3-phenylprop-2-enenitrile
SMILESCCOC(=CC#N)c1ccccc1
InChIInChI=1S/C11H11NO/c1-2-13-11(8-9-12)10-6-4-3-5-7-10/h3-8H,2H2,1H3
InChIKeyJACGFWSIXZISNR-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.59
Rot. Bonds3

About 3-ethoxy-3-phenylprop-2-enenitrile

3-ethoxy-3-phenylprop-2-enenitrile (PubChem CID 86091715) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 3-ethoxy-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name3-ethoxy-3-phenylprop-2-enenitrile
PubChem CID86091715
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name3-ethoxy-3-phenylprop-2-enenitrile
SMILESCCOC(=CC#N)c1ccccc1
InChIInChI=1S/C11H11NO/c1-2-13-11(8-9-12)10-6-4-3-5-7-10/h3-8H,2H2,1H3
InChIKeyJACGFWSIXZISNR-UHFFFAOYSA-N
XLogP2.59
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3-phenylprop-2-enenitrile?
The IUPAC name of 3-ethoxy-3-phenylprop-2-enenitrile (CID 86091715) is 3-ethoxy-3-phenylprop-2-enenitrile.
What is the SMILES notation for 3-ethoxy-3-phenylprop-2-enenitrile?
The canonical SMILES for 3-ethoxy-3-phenylprop-2-enenitrile is CCOC(=CC#N)c1ccccc1.
What is the InChIKey of 3-ethoxy-3-phenylprop-2-enenitrile?
The InChIKey is JACGFWSIXZISNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-2-13-11(8-9-12)10-6-4-3-5-7-10/h3-8H,2H2,1H3.
What are the key properties of 3-ethoxy-3-phenylprop-2-enenitrile?
3-ethoxy-3-phenylprop-2-enenitrile has a molecular weight of 173.21 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3-phenylprop-2-enenitrile is sourced from PubChem (CID 86091715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).