1-(1-methyl-2-oxocyclohexyl)ethane-1,1,2,2-tetracarbonitrile

C13H12N4O — CID 535501

IUPAC1-(1-methyl-2-oxocyclohexyl)ethane-1,1,2,2-tetracarbonitrile
SMILESCC1(C(C#N)(C#N)C(C#N)C#N)CCCCC1=O
InChIInChI=1S/C13H12N4O/c1-12(5-3-2-4-11(12)18)13(8-16,9-17)10(6-14)7-15/h10H,2-5H2,1H3
InChIKeyJHIYPVPZLNWXAB-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.83
Rot. Bonds2

About 1-(1-methyl-2-oxocyclohexyl)ethane-1,1,2,2-tetracarbonitrile

1-(1-methyl-2-oxocyclohexyl)ethane-1,1,2,2-tetracarbonitrile (PubChem CID 535501) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 1-(1-methyl-2-oxocyclohexyl)ethane-1,1,2,2-tetracarbonitrile.

Molecular Properties

Compound Name1-(1-methyl-2-oxocyclohexyl)ethane-1,1,2,2-tetracarbonitrile
PubChem CID535501
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name1-(1-methyl-2-oxocyclohexyl)ethane-1,1,2,2-tetracarbonitrile
SMILESCC1(C(C#N)(C#N)C(C#N)C#N)CCCCC1=O
InChIInChI=1S/C13H12N4O/c1-12(5-3-2-4-11(12)18)13(8-16,9-17)10(6-14)7-15/h10H,2-5H2,1H3
InChIKeyJHIYPVPZLNWXAB-UHFFFAOYSA-N
XLogP1.83
TPSA112.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.83
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-(1-methyl-2-oxocyclohexyl)ethane-1,1,2,2-tetracarbonitrile?
The IUPAC name of 1-(1-methyl-2-oxocyclohexyl)ethane-1,1,2,2-tetracarbonitrile (CID 535501) is 1-(1-methyl-2-oxocyclohexyl)ethane-1,1,2,2-tetracarbonitrile.
What is the SMILES notation for 1-(1-methyl-2-oxocyclohexyl)ethane-1,1,2,2-tetracarbonitrile?
The canonical SMILES for 1-(1-methyl-2-oxocyclohexyl)ethane-1,1,2,2-tetracarbonitrile is CC1(C(C#N)(C#N)C(C#N)C#N)CCCCC1=O.
What is the InChIKey of 1-(1-methyl-2-oxocyclohexyl)ethane-1,1,2,2-tetracarbonitrile?
The InChIKey is JHIYPVPZLNWXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c1-12(5-3-2-4-11(12)18)13(8-16,9-17)10(6-14)7-15/h10H,2-5H2,1H3.
What are the key properties of 1-(1-methyl-2-oxocyclohexyl)ethane-1,1,2,2-tetracarbonitrile?
1-(1-methyl-2-oxocyclohexyl)ethane-1,1,2,2-tetracarbonitrile has a molecular weight of 240.27 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-2-oxocyclohexyl)ethane-1,1,2,2-tetracarbonitrile is sourced from PubChem (CID 535501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).