[2-cyano-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]ethenylidene]azanide

C13H15N2O3S- — CID 59058557

IUPAC[2-cyano-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]ethenylidene]azanide
SMILESCC1(C)C2CCC1(CS(=O)(=O)C(=C=[N-])C#N)C(=O)C2
InChIInChI=1S/C13H15N2O3S/c1-12(2)9-3-4-13(12,11(16)5-9)8-19(17,18)10(6-14)7-15/h9H,3-5,8H2,1-2H3/q-1
InChIKeyCXPBDOZOQIQZRP-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.44
Rot. Bonds3

About [2-cyano-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]ethenylidene]azanide

[2-cyano-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]ethenylidene]azanide (PubChem CID 59058557) has the molecular formula C13H15N2O3S- and a molecular weight of 279.34 g/mol. Its IUPAC name is [2-cyano-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]ethenylidene]azanide.

Molecular Properties

Compound Name[2-cyano-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]ethenylidene]azanide
PubChem CID59058557
Molecular FormulaC13H15N2O3S-
Molecular Weight279.34 g/mol
Exact Mass279.08
IUPAC Name[2-cyano-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]ethenylidene]azanide
SMILESCC1(C)C2CCC1(CS(=O)(=O)C(=C=[N-])C#N)C(=O)C2
InChIInChI=1S/C13H15N2O3S/c1-12(2)9-3-4-13(12,11(16)5-9)8-19(17,18)10(6-14)7-15/h9H,3-5,8H2,1-2H3/q-1
InChIKeyCXPBDOZOQIQZRP-UHFFFAOYSA-N
XLogP1.44
TPSA97.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [2-cyano-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]ethenylidene]azanide with MolForge

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Related Compounds

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;pyrrolidine-2,5-dione
CID 87495462
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid
CID 87418219
[3,3-dicyanoprop-2-enyl(dimethyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139975108
[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;piperazine
CID 12740712
bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);piperazine
CID 12744169
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetramethylazanium
CID 87130560
CID 53427530
CID 53427530
7,7-dimethyl-1-(methylsulfonylmethylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 158455361
(1S)-1-[(2-hydroxyoxaziridin-3-yl)sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 91476329
(1S,4R)-1-[[(E)-3-hydroxyprop-1-enyl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 102524535
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;N-hydroxyformamide
CID 159737319
(1S,4S)-7,7-dimethyl-1-(pyrrolidin-1-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 23375570

Frequently Asked Questions

What is the IUPAC name of [2-cyano-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]ethenylidene]azanide?
The IUPAC name of [2-cyano-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]ethenylidene]azanide (CID 59058557) is [2-cyano-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]ethenylidene]azanide.
What is the SMILES notation for [2-cyano-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]ethenylidene]azanide?
The canonical SMILES for [2-cyano-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]ethenylidene]azanide is CC1(C)C2CCC1(CS(=O)(=O)C(=C=[N-])C#N)C(=O)C2.
What is the InChIKey of [2-cyano-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]ethenylidene]azanide?
The InChIKey is CXPBDOZOQIQZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N2O3S/c1-12(2)9-3-4-13(12,11(16)5-9)8-19(17,18)10(6-14)7-15/h9H,3-5,8H2,1-2H3/q-1.
What are the key properties of [2-cyano-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]ethenylidene]azanide?
[2-cyano-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]ethenylidene]azanide has a molecular weight of 279.34 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]ethenylidene]azanide is sourced from PubChem (CID 59058557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).