2-(2-ethylidene-3-oxoinden-1-ylidene)propanedinitrile

C14H8N2O — CID 91121184

IUPAC2-(2-ethylidene-3-oxoinden-1-ylidene)propanedinitrile
SMILESCC=C1C(=O)c2ccccc2C1=C(C#N)C#N
InChIInChI=1S/C14H8N2O/c1-2-10-13(9(7-15)8-16)11-5-3-4-6-12(11)14(10)17/h2-6H,1H3
InChIKeyQGNBNKAIDXSRNQ-UHFFFAOYSA-N
MW220.23 g/mol
LogP2.63
Rot. Bonds

About 2-(2-ethylidene-3-oxoinden-1-ylidene)propanedinitrile

2-(2-ethylidene-3-oxoinden-1-ylidene)propanedinitrile (PubChem CID 91121184) has the molecular formula C14H8N2O and a molecular weight of 220.23 g/mol. Its IUPAC name is 2-(2-ethylidene-3-oxoinden-1-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(2-ethylidene-3-oxoinden-1-ylidene)propanedinitrile
PubChem CID91121184
Molecular FormulaC14H8N2O
Molecular Weight220.23 g/mol
Exact Mass220.06
IUPAC Name2-(2-ethylidene-3-oxoinden-1-ylidene)propanedinitrile
SMILESCC=C1C(=O)c2ccccc2C1=C(C#N)C#N
InChIInChI=1S/C14H8N2O/c1-2-10-13(9(7-15)8-16)11-5-3-4-6-12(11)14(10)17/h2-6H,1H3
InChIKeyQGNBNKAIDXSRNQ-UHFFFAOYSA-N
XLogP2.63
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylidene-3-oxoinden-1-ylidene)propanedinitrile?
The IUPAC name of 2-(2-ethylidene-3-oxoinden-1-ylidene)propanedinitrile (CID 91121184) is 2-(2-ethylidene-3-oxoinden-1-ylidene)propanedinitrile.
What is the SMILES notation for 2-(2-ethylidene-3-oxoinden-1-ylidene)propanedinitrile?
The canonical SMILES for 2-(2-ethylidene-3-oxoinden-1-ylidene)propanedinitrile is CC=C1C(=O)c2ccccc2C1=C(C#N)C#N.
What is the InChIKey of 2-(2-ethylidene-3-oxoinden-1-ylidene)propanedinitrile?
The InChIKey is QGNBNKAIDXSRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O/c1-2-10-13(9(7-15)8-16)11-5-3-4-6-12(11)14(10)17/h2-6H,1H3.
What are the key properties of 2-(2-ethylidene-3-oxoinden-1-ylidene)propanedinitrile?
2-(2-ethylidene-3-oxoinden-1-ylidene)propanedinitrile has a molecular weight of 220.23 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylidene-3-oxoinden-1-ylidene)propanedinitrile is sourced from PubChem (CID 91121184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).