3-anilino-3-ethoxyprop-2-enenitrile

C11H12N2O — CID 130012976

IUPAC3-anilino-3-ethoxyprop-2-enenitrile
SMILESCCOC(=CC#N)Nc1ccccc1
InChIInChI=1S/C11H12N2O/c1-2-14-11(8-9-12)13-10-6-4-3-5-7-10/h3-8,13H,2H2,1H3
InChIKeyZOAZAEBIMULCKY-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.50
Rot. Bonds4

About 3-anilino-3-ethoxyprop-2-enenitrile

3-anilino-3-ethoxyprop-2-enenitrile (PubChem CID 130012976) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 3-anilino-3-ethoxyprop-2-enenitrile.

Molecular Properties

Compound Name3-anilino-3-ethoxyprop-2-enenitrile
PubChem CID130012976
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name3-anilino-3-ethoxyprop-2-enenitrile
SMILESCCOC(=CC#N)Nc1ccccc1
InChIInChI=1S/C11H12N2O/c1-2-14-11(8-9-12)13-10-6-4-3-5-7-10/h3-8,13H,2H2,1H3
InChIKeyZOAZAEBIMULCKY-UHFFFAOYSA-N
XLogP2.50
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-anilino-3-ethoxyprop-2-enenitrile?
The IUPAC name of 3-anilino-3-ethoxyprop-2-enenitrile (CID 130012976) is 3-anilino-3-ethoxyprop-2-enenitrile.
What is the SMILES notation for 3-anilino-3-ethoxyprop-2-enenitrile?
The canonical SMILES for 3-anilino-3-ethoxyprop-2-enenitrile is CCOC(=CC#N)Nc1ccccc1.
What is the InChIKey of 3-anilino-3-ethoxyprop-2-enenitrile?
The InChIKey is ZOAZAEBIMULCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-2-14-11(8-9-12)13-10-6-4-3-5-7-10/h3-8,13H,2H2,1H3.
What are the key properties of 3-anilino-3-ethoxyprop-2-enenitrile?
3-anilino-3-ethoxyprop-2-enenitrile has a molecular weight of 188.23 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-3-ethoxyprop-2-enenitrile is sourced from PubChem (CID 130012976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).