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

C18H22N4O — CID 534577

IUPAC1-(2-oxocyclododecyl)ethane-1,1,2,2-tetracarbonitrile
SMILESN#CC(C#N)C(C#N)(C#N)C1CCCCCCCCCCC1=O
InChIInChI=1S/C18H22N4O/c19-11-15(12-20)18(13-21,14-22)16-9-7-5-3-1-2-4-6-8-10-17(16)23/h15-16H,1-10H2
InChIKeyCJCTZIZGEPRLNZ-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.78
Rot. Bonds2

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

1-(2-oxocyclododecyl)ethane-1,1,2,2-tetracarbonitrile (PubChem CID 534577) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-(2-oxocyclododecyl)ethane-1,1,2,2-tetracarbonitrile.

Molecular Properties

Compound Name1-(2-oxocyclododecyl)ethane-1,1,2,2-tetracarbonitrile
PubChem CID534577
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name1-(2-oxocyclododecyl)ethane-1,1,2,2-tetracarbonitrile
SMILESN#CC(C#N)C(C#N)(C#N)C1CCCCCCCCCCC1=O
InChIInChI=1S/C18H22N4O/c19-11-15(12-20)18(13-21,14-22)16-9-7-5-3-1-2-4-6-8-10-17(16)23/h15-16H,1-10H2
InChIKeyCJCTZIZGEPRLNZ-UHFFFAOYSA-N
XLogP3.78
TPSA112.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.78
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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Related Compounds

1-(2-oxocyclopentyl)ethane-1,1,2,2-tetracarbonitrile
CID 564302
1-[(3E)-3-benzylidene-2-oxocyclohexyl]ethane-1,1,2,2-tetracarbonitrile
CID 101107516
dimethyl (2S,3R)-2,3-dicyano-2-[(1S)-2-oxocyclooctyl]butanedioate
CID 97037237
dimethyl (2R,3S)-2,3-dicyano-2-[(1S)-2-oxocyclooctyl]butanedioate
CID 97037236
dimethyl (2R,3S)-2,3-dicyano-2-[(1R)-2-oxocycloheptyl]butanedioate
CID 124794045
(2S)-2-(trifluoromethyl)cyclohexan-1-one
CID 7021848
dimethyl (2R,3R)-2,3-dicyano-2-[(1S)-2-oxocyclohexyl]butanedioate
CID 97037227
2,2-difluoro-2-(2-oxocyclohexyl)acetic acid
CID 84719815
1-[(1R,3R,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]ethane-1,1,2,2-tetracarbonitrile
CID 7245059
2-[(2-oxocycloheptyl)-phenylmethyl]propanedinitrile
CID 122372610
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)cyclohexan-1-one
CID 14914260
2-[(2R)-2-hydroxy-3-oxobutan-2-yl]cyclohexan-1-one
CID 14936116

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxocyclododecyl)ethane-1,1,2,2-tetracarbonitrile?
The IUPAC name of 1-(2-oxocyclododecyl)ethane-1,1,2,2-tetracarbonitrile (CID 534577) is 1-(2-oxocyclododecyl)ethane-1,1,2,2-tetracarbonitrile.
What is the SMILES notation for 1-(2-oxocyclododecyl)ethane-1,1,2,2-tetracarbonitrile?
The canonical SMILES for 1-(2-oxocyclododecyl)ethane-1,1,2,2-tetracarbonitrile is N#CC(C#N)C(C#N)(C#N)C1CCCCCCCCCCC1=O.
What is the InChIKey of 1-(2-oxocyclododecyl)ethane-1,1,2,2-tetracarbonitrile?
The InChIKey is CJCTZIZGEPRLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c19-11-15(12-20)18(13-21,14-22)16-9-7-5-3-1-2-4-6-8-10-17(16)23/h15-16H,1-10H2.
What are the key properties of 1-(2-oxocyclododecyl)ethane-1,1,2,2-tetracarbonitrile?
1-(2-oxocyclododecyl)ethane-1,1,2,2-tetracarbonitrile has a molecular weight of 310.40 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxocyclododecyl)ethane-1,1,2,2-tetracarbonitrile is sourced from PubChem (CID 534577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).