[(E)-[cyano(phenyl)methylidene]amino]oxy (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfinate

C18H20N2O4S — CID 59958809

IUPAC[(E)-[cyano(phenyl)methylidene]amino]oxy (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfinate
SMILESCC1(C)C2CCC1(CS(=O)OO/N=C(/C#N)c1ccccc1)C(=O)C2
InChIInChI=1S/C18H20N2O4S/c1-17(2)14-8-9-18(17,16(21)10-14)12-25(22)24-23-20-15(11-19)13-6-4-3-5-7-13/h3-7,14H,8-10,12H2,1-2H3/b20-15-
InChIKeyNLXNIUDYRDIKOL-HKWRFOASSA-N
MW360.44 g/mol
LogP2.92
Rot. Bonds6

About [(E)-[cyano(phenyl)methylidene]amino]oxy (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfinate

[(E)-[cyano(phenyl)methylidene]amino]oxy (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfinate (PubChem CID 59958809) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is [(E)-[cyano(phenyl)methylidene]amino]oxy (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfinate.

Molecular Properties

Compound Name[(E)-[cyano(phenyl)methylidene]amino]oxy (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfinate
PubChem CID59958809
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name[(E)-[cyano(phenyl)methylidene]amino]oxy (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfinate
SMILESCC1(C)C2CCC1(CS(=O)OO/N=C(/C#N)c1ccccc1)C(=O)C2
InChIInChI=1S/C18H20N2O4S/c1-17(2)14-8-9-18(17,16(21)10-14)12-25(22)24-23-20-15(11-19)13-6-4-3-5-7-13/h3-7,14H,8-10,12H2,1-2H3/b20-15-
InChIKeyNLXNIUDYRDIKOL-HKWRFOASSA-N
XLogP2.92
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[cyano(phenyl)methylidene]amino]oxy (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfinate?
The IUPAC name of [(E)-[cyano(phenyl)methylidene]amino]oxy (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfinate (CID 59958809) is [(E)-[cyano(phenyl)methylidene]amino]oxy (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfinate.
What is the SMILES notation for [(E)-[cyano(phenyl)methylidene]amino]oxy (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfinate?
The canonical SMILES for [(E)-[cyano(phenyl)methylidene]amino]oxy (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfinate is CC1(C)C2CCC1(CS(=O)OO/N=C(/C#N)c1ccccc1)C(=O)C2.
What is the InChIKey of [(E)-[cyano(phenyl)methylidene]amino]oxy (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfinate?
The InChIKey is NLXNIUDYRDIKOL-HKWRFOASSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-17(2)14-8-9-18(17,16(21)10-14)12-25(22)24-23-20-15(11-19)13-6-4-3-5-7-13/h3-7,14H,8-10,12H2,1-2H3/b20-15-.
What are the key properties of [(E)-[cyano(phenyl)methylidene]amino]oxy (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfinate?
[(E)-[cyano(phenyl)methylidene]amino]oxy (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfinate has a molecular weight of 360.44 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[cyano(phenyl)methylidene]amino]oxy (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfinate is sourced from PubChem (CID 59958809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).