2-[[4-(diethoxymethyl)phenyl]methylidene]propanedinitrile

C15H16N2O2 — CID 2819441

IUPAC2-[[4-(diethoxymethyl)phenyl]methylidene]propanedinitrile
SMILESCCOC(OCC)c1ccc(C=C(C#N)C#N)cc1
InChIInChI=1S/C15H16N2O2/c1-3-18-15(19-4-2)14-7-5-12(6-8-14)9-13(10-16)11-17/h5-9,15H,3-4H2,1-2H3
InChIKeyHBVBSGPSGOGYSZ-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.19
Rot. Bonds6

About 2-[[4-(diethoxymethyl)phenyl]methylidene]propanedinitrile

2-[[4-(diethoxymethyl)phenyl]methylidene]propanedinitrile (PubChem CID 2819441) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-[[4-(diethoxymethyl)phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(diethoxymethyl)phenyl]methylidene]propanedinitrile
PubChem CID2819441
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Name2-[[4-(diethoxymethyl)phenyl]methylidene]propanedinitrile
SMILESCCOC(OCC)c1ccc(C=C(C#N)C#N)cc1
InChIInChI=1S/C15H16N2O2/c1-3-18-15(19-4-2)14-7-5-12(6-8-14)9-13(10-16)11-17/h5-9,15H,3-4H2,1-2H3
InChIKeyHBVBSGPSGOGYSZ-UHFFFAOYSA-N
XLogP3.19
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethoxymethyl)phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(diethoxymethyl)phenyl]methylidene]propanedinitrile (CID 2819441) is 2-[[4-(diethoxymethyl)phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(diethoxymethyl)phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(diethoxymethyl)phenyl]methylidene]propanedinitrile is CCOC(OCC)c1ccc(C=C(C#N)C#N)cc1.
What is the InChIKey of 2-[[4-(diethoxymethyl)phenyl]methylidene]propanedinitrile?
The InChIKey is HBVBSGPSGOGYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-3-18-15(19-4-2)14-7-5-12(6-8-14)9-13(10-16)11-17/h5-9,15H,3-4H2,1-2H3.
What are the key properties of 2-[[4-(diethoxymethyl)phenyl]methylidene]propanedinitrile?
2-[[4-(diethoxymethyl)phenyl]methylidene]propanedinitrile has a molecular weight of 256.30 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethoxymethyl)phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 2819441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).