2-[3-(dicyanomethylidene)-4-ethoxyinden-1-ylidene]propanedinitrile

C17H10N4O — CID 86218714

IUPAC2-[3-(dicyanomethylidene)-4-ethoxyinden-1-ylidene]propanedinitrile
SMILESCCOc1cccc2c1C(=C(C#N)C#N)CC2=C(C#N)C#N
InChIInChI=1S/C17H10N4O/c1-2-22-16-5-3-4-13-14(11(7-18)8-19)6-15(17(13)16)12(9-20)10-21/h3-5H,2,6H2,1H3
InChIKeyLXTNXHQUUFIVMK-UHFFFAOYSA-N
MW286.29 g/mol
LogP3.09
Rot. Bonds2

About 2-[3-(dicyanomethylidene)-4-ethoxyinden-1-ylidene]propanedinitrile

2-[3-(dicyanomethylidene)-4-ethoxyinden-1-ylidene]propanedinitrile (PubChem CID 86218714) has the molecular formula C17H10N4O and a molecular weight of 286.29 g/mol. Its IUPAC name is 2-[3-(dicyanomethylidene)-4-ethoxyinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-(dicyanomethylidene)-4-ethoxyinden-1-ylidene]propanedinitrile
PubChem CID86218714
Molecular FormulaC17H10N4O
Molecular Weight286.29 g/mol
Exact Mass286.09
IUPAC Name2-[3-(dicyanomethylidene)-4-ethoxyinden-1-ylidene]propanedinitrile
SMILESCCOc1cccc2c1C(=C(C#N)C#N)CC2=C(C#N)C#N
InChIInChI=1S/C17H10N4O/c1-2-22-16-5-3-4-13-14(11(7-18)8-19)6-15(17(13)16)12(9-20)10-21/h3-5H,2,6H2,1H3
InChIKeyLXTNXHQUUFIVMK-UHFFFAOYSA-N
XLogP3.09
TPSA104.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dicyanomethylidene)-4-ethoxyinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[3-(dicyanomethylidene)-4-ethoxyinden-1-ylidene]propanedinitrile (CID 86218714) is 2-[3-(dicyanomethylidene)-4-ethoxyinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-(dicyanomethylidene)-4-ethoxyinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-(dicyanomethylidene)-4-ethoxyinden-1-ylidene]propanedinitrile is CCOc1cccc2c1C(=C(C#N)C#N)CC2=C(C#N)C#N.
What is the InChIKey of 2-[3-(dicyanomethylidene)-4-ethoxyinden-1-ylidene]propanedinitrile?
The InChIKey is LXTNXHQUUFIVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4O/c1-2-22-16-5-3-4-13-14(11(7-18)8-19)6-15(17(13)16)12(9-20)10-21/h3-5H,2,6H2,1H3.
What are the key properties of 2-[3-(dicyanomethylidene)-4-ethoxyinden-1-ylidene]propanedinitrile?
2-[3-(dicyanomethylidene)-4-ethoxyinden-1-ylidene]propanedinitrile has a molecular weight of 286.29 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dicyanomethylidene)-4-ethoxyinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 86218714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).