4-oxo-6-propan-2-yl-3-propylcyclohexane-1,1,2,2-tetracarbonitrile

C16H18N4O — CID 4542928

IUPAC4-oxo-6-propan-2-yl-3-propylcyclohexane-1,1,2,2-tetracarbonitrile
SMILESCCCC1C(=O)CC(C(C)C)C(C#N)(C#N)C1(C#N)C#N
InChIInChI=1S/C16H18N4O/c1-4-5-12-14(21)6-13(11(2)3)16(9-19,10-20)15(12,7-17)8-18/h11-13H,4-6H2,1-3H3
InChIKeyGOOSRBXROIWFPI-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.71
Rot. Bonds3

About 4-oxo-6-propan-2-yl-3-propylcyclohexane-1,1,2,2-tetracarbonitrile

4-oxo-6-propan-2-yl-3-propylcyclohexane-1,1,2,2-tetracarbonitrile (PubChem CID 4542928) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 4-oxo-6-propan-2-yl-3-propylcyclohexane-1,1,2,2-tetracarbonitrile.

Molecular Properties

Compound Name4-oxo-6-propan-2-yl-3-propylcyclohexane-1,1,2,2-tetracarbonitrile
PubChem CID4542928
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name4-oxo-6-propan-2-yl-3-propylcyclohexane-1,1,2,2-tetracarbonitrile
SMILESCCCC1C(=O)CC(C(C)C)C(C#N)(C#N)C1(C#N)C#N
InChIInChI=1S/C16H18N4O/c1-4-5-12-14(21)6-13(11(2)3)16(9-19,10-20)15(12,7-17)8-18/h11-13H,4-6H2,1-3H3
InChIKeyGOOSRBXROIWFPI-UHFFFAOYSA-N
XLogP2.71
TPSA112.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.71
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 4-oxo-6-propan-2-yl-3-propylcyclohexane-1,1,2,2-tetracarbonitrile?
The IUPAC name of 4-oxo-6-propan-2-yl-3-propylcyclohexane-1,1,2,2-tetracarbonitrile (CID 4542928) is 4-oxo-6-propan-2-yl-3-propylcyclohexane-1,1,2,2-tetracarbonitrile.
What is the SMILES notation for 4-oxo-6-propan-2-yl-3-propylcyclohexane-1,1,2,2-tetracarbonitrile?
The canonical SMILES for 4-oxo-6-propan-2-yl-3-propylcyclohexane-1,1,2,2-tetracarbonitrile is CCCC1C(=O)CC(C(C)C)C(C#N)(C#N)C1(C#N)C#N.
What is the InChIKey of 4-oxo-6-propan-2-yl-3-propylcyclohexane-1,1,2,2-tetracarbonitrile?
The InChIKey is GOOSRBXROIWFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-4-5-12-14(21)6-13(11(2)3)16(9-19,10-20)15(12,7-17)8-18/h11-13H,4-6H2,1-3H3.
What are the key properties of 4-oxo-6-propan-2-yl-3-propylcyclohexane-1,1,2,2-tetracarbonitrile?
4-oxo-6-propan-2-yl-3-propylcyclohexane-1,1,2,2-tetracarbonitrile has a molecular weight of 282.35 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-6-propan-2-yl-3-propylcyclohexane-1,1,2,2-tetracarbonitrile is sourced from PubChem (CID 4542928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).