1-(2-oxocyclopentyl)ethane-1,1,2,2-tetracarbonitrile

C11H8N4O — CID 564302

IUPAC1-(2-oxocyclopentyl)ethane-1,1,2,2-tetracarbonitrile
SMILESN#CC(C#N)C(C#N)(C#N)C1CCCC1=O
InChIInChI=1S/C11H8N4O/c12-4-8(5-13)11(6-14,7-15)9-2-1-3-10(9)16/h8-9H,1-3H2
InChIKeyHHEVNIQTDOUUNK-UHFFFAOYSA-N
MW212.21 g/mol
LogP1.05
Rot. Bonds2

About 1-(2-oxocyclopentyl)ethane-1,1,2,2-tetracarbonitrile

1-(2-oxocyclopentyl)ethane-1,1,2,2-tetracarbonitrile (PubChem CID 564302) has the molecular formula C11H8N4O and a molecular weight of 212.21 g/mol. Its IUPAC name is 1-(2-oxocyclopentyl)ethane-1,1,2,2-tetracarbonitrile.

Molecular Properties

Compound Name1-(2-oxocyclopentyl)ethane-1,1,2,2-tetracarbonitrile
PubChem CID564302
Molecular FormulaC11H8N4O
Molecular Weight212.21 g/mol
Exact Mass212.07
IUPAC Name1-(2-oxocyclopentyl)ethane-1,1,2,2-tetracarbonitrile
SMILESN#CC(C#N)C(C#N)(C#N)C1CCCC1=O
InChIInChI=1S/C11H8N4O/c12-4-8(5-13)11(6-14,7-15)9-2-1-3-10(9)16/h8-9H,1-3H2
InChIKeyHHEVNIQTDOUUNK-UHFFFAOYSA-N
XLogP1.05
TPSA112.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-oxocyclopentyl)ethane-1,1,2,2-tetracarbonitrile?
The IUPAC name of 1-(2-oxocyclopentyl)ethane-1,1,2,2-tetracarbonitrile (CID 564302) is 1-(2-oxocyclopentyl)ethane-1,1,2,2-tetracarbonitrile.
What is the SMILES notation for 1-(2-oxocyclopentyl)ethane-1,1,2,2-tetracarbonitrile?
The canonical SMILES for 1-(2-oxocyclopentyl)ethane-1,1,2,2-tetracarbonitrile is N#CC(C#N)C(C#N)(C#N)C1CCCC1=O.
What is the InChIKey of 1-(2-oxocyclopentyl)ethane-1,1,2,2-tetracarbonitrile?
The InChIKey is HHEVNIQTDOUUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O/c12-4-8(5-13)11(6-14,7-15)9-2-1-3-10(9)16/h8-9H,1-3H2.
What are the key properties of 1-(2-oxocyclopentyl)ethane-1,1,2,2-tetracarbonitrile?
1-(2-oxocyclopentyl)ethane-1,1,2,2-tetracarbonitrile has a molecular weight of 212.21 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxocyclopentyl)ethane-1,1,2,2-tetracarbonitrile is sourced from PubChem (CID 564302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).