3-butyl-5-oxocyclohexane-1,1,2,2-tetracarbonitrile

C14H14N4O — CID 3385827

IUPAC3-butyl-5-oxocyclohexane-1,1,2,2-tetracarbonitrile
SMILESCCCCC1CC(=O)CC(C#N)(C#N)C1(C#N)C#N
InChIInChI=1S/C14H14N4O/c1-2-3-4-11-5-12(19)6-13(7-15,8-16)14(11,9-17)10-18/h11H,2-6H2,1H3
InChIKeyJSSOPMXMOKTDAU-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.22
Rot. Bonds3

About 3-butyl-5-oxocyclohexane-1,1,2,2-tetracarbonitrile

3-butyl-5-oxocyclohexane-1,1,2,2-tetracarbonitrile (PubChem CID 3385827) has the molecular formula C14H14N4O and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-butyl-5-oxocyclohexane-1,1,2,2-tetracarbonitrile.

Molecular Properties

Compound Name3-butyl-5-oxocyclohexane-1,1,2,2-tetracarbonitrile
PubChem CID3385827
Molecular FormulaC14H14N4O
Molecular Weight254.29 g/mol
Exact Mass254.12
IUPAC Name3-butyl-5-oxocyclohexane-1,1,2,2-tetracarbonitrile
SMILESCCCCC1CC(=O)CC(C#N)(C#N)C1(C#N)C#N
InChIInChI=1S/C14H14N4O/c1-2-3-4-11-5-12(19)6-13(7-15,8-16)14(11,9-17)10-18/h11H,2-6H2,1H3
InChIKeyJSSOPMXMOKTDAU-UHFFFAOYSA-N
XLogP2.22
TPSA112.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.22
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 3-butyl-5-oxocyclohexane-1,1,2,2-tetracarbonitrile?
The IUPAC name of 3-butyl-5-oxocyclohexane-1,1,2,2-tetracarbonitrile (CID 3385827) is 3-butyl-5-oxocyclohexane-1,1,2,2-tetracarbonitrile.
What is the SMILES notation for 3-butyl-5-oxocyclohexane-1,1,2,2-tetracarbonitrile?
The canonical SMILES for 3-butyl-5-oxocyclohexane-1,1,2,2-tetracarbonitrile is CCCCC1CC(=O)CC(C#N)(C#N)C1(C#N)C#N.
What is the InChIKey of 3-butyl-5-oxocyclohexane-1,1,2,2-tetracarbonitrile?
The InChIKey is JSSOPMXMOKTDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O/c1-2-3-4-11-5-12(19)6-13(7-15,8-16)14(11,9-17)10-18/h11H,2-6H2,1H3.
What are the key properties of 3-butyl-5-oxocyclohexane-1,1,2,2-tetracarbonitrile?
3-butyl-5-oxocyclohexane-1,1,2,2-tetracarbonitrile has a molecular weight of 254.29 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-oxocyclohexane-1,1,2,2-tetracarbonitrile is sourced from PubChem (CID 3385827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).