1-[(3E)-3-benzylidene-2-oxocyclohexyl]ethane-1,1,2,2-tetracarbonitrile

C19H14N4O — CID 101107516

IUPAC1-[(3E)-3-benzylidene-2-oxocyclohexyl]ethane-1,1,2,2-tetracarbonitrile
SMILESN#CC(C#N)C(C#N)(C#N)C1CCC/C(=C\c2ccccc2)C1=O
InChIInChI=1S/C19H14N4O/c20-10-16(11-21)19(12-22,13-23)17-8-4-7-15(18(17)24)9-14-5-2-1-3-6-14/h1-3,5-6,9,16-17H,4,7-8H2/b15-9+
InChIKeyTXKHFKYCTCHQFJ-OQLLNIDSSA-N
MW314.35 g/mol
LogP3.14
Rot. Bonds3

About 1-[(3E)-3-benzylidene-2-oxocyclohexyl]ethane-1,1,2,2-tetracarbonitrile

1-[(3E)-3-benzylidene-2-oxocyclohexyl]ethane-1,1,2,2-tetracarbonitrile (PubChem CID 101107516) has the molecular formula C19H14N4O and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-[(3E)-3-benzylidene-2-oxocyclohexyl]ethane-1,1,2,2-tetracarbonitrile.

Molecular Properties

Compound Name1-[(3E)-3-benzylidene-2-oxocyclohexyl]ethane-1,1,2,2-tetracarbonitrile
PubChem CID101107516
Molecular FormulaC19H14N4O
Molecular Weight314.35 g/mol
Exact Mass314.12
IUPAC Name1-[(3E)-3-benzylidene-2-oxocyclohexyl]ethane-1,1,2,2-tetracarbonitrile
SMILESN#CC(C#N)C(C#N)(C#N)C1CCC/C(=C\c2ccccc2)C1=O
InChIInChI=1S/C19H14N4O/c20-10-16(11-21)19(12-22,13-23)17-8-4-7-15(18(17)24)9-14-5-2-1-3-6-14/h1-3,5-6,9,16-17H,4,7-8H2/b15-9+
InChIKeyTXKHFKYCTCHQFJ-OQLLNIDSSA-N
XLogP3.14
TPSA112.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-3-benzylidene-2-oxocyclohexyl]ethane-1,1,2,2-tetracarbonitrile?
The IUPAC name of 1-[(3E)-3-benzylidene-2-oxocyclohexyl]ethane-1,1,2,2-tetracarbonitrile (CID 101107516) is 1-[(3E)-3-benzylidene-2-oxocyclohexyl]ethane-1,1,2,2-tetracarbonitrile.
What is the SMILES notation for 1-[(3E)-3-benzylidene-2-oxocyclohexyl]ethane-1,1,2,2-tetracarbonitrile?
The canonical SMILES for 1-[(3E)-3-benzylidene-2-oxocyclohexyl]ethane-1,1,2,2-tetracarbonitrile is N#CC(C#N)C(C#N)(C#N)C1CCC/C(=C\c2ccccc2)C1=O.
What is the InChIKey of 1-[(3E)-3-benzylidene-2-oxocyclohexyl]ethane-1,1,2,2-tetracarbonitrile?
The InChIKey is TXKHFKYCTCHQFJ-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H14N4O/c20-10-16(11-21)19(12-22,13-23)17-8-4-7-15(18(17)24)9-14-5-2-1-3-6-14/h1-3,5-6,9,16-17H,4,7-8H2/b15-9+.
What are the key properties of 1-[(3E)-3-benzylidene-2-oxocyclohexyl]ethane-1,1,2,2-tetracarbonitrile?
1-[(3E)-3-benzylidene-2-oxocyclohexyl]ethane-1,1,2,2-tetracarbonitrile has a molecular weight of 314.35 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-3-benzylidene-2-oxocyclohexyl]ethane-1,1,2,2-tetracarbonitrile is sourced from PubChem (CID 101107516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).