[(E)-[cyano-(4-methylphenyl)methylidene]amino]oxy (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfinate

C19H22N2O4S — CID 20662979

IUPAC[(E)-[cyano-(4-methylphenyl)methylidene]amino]oxy (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfinate
SMILESCc1ccc(/C(C#N)=N\OOS(=O)CC23CCC(CC2=O)C3(C)C)cc1
InChIInChI=1S/C19H22N2O4S/c1-13-4-6-14(7-5-13)16(11-20)21-24-25-26(23)12-19-9-8-15(10-17(19)22)18(19,2)3/h4-7,15H,8-10,12H2,1-3H3/b21-16-
InChIKeyNVSLOOXXSCWVCI-PGMHBOJBSA-N
MW374.46 g/mol
LogP3.23
Rot. Bonds6

About [(E)-[cyano-(4-methylphenyl)methylidene]amino]oxy (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfinate

[(E)-[cyano-(4-methylphenyl)methylidene]amino]oxy (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfinate (PubChem CID 20662979) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is [(E)-[cyano-(4-methylphenyl)methylidene]amino]oxy (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfinate.

Molecular Properties

Compound Name[(E)-[cyano-(4-methylphenyl)methylidene]amino]oxy (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfinate
PubChem CID20662979
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name[(E)-[cyano-(4-methylphenyl)methylidene]amino]oxy (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfinate
SMILESCc1ccc(/C(C#N)=N\OOS(=O)CC23CCC(CC2=O)C3(C)C)cc1
InChIInChI=1S/C19H22N2O4S/c1-13-4-6-14(7-5-13)16(11-20)21-24-25-26(23)12-19-9-8-15(10-17(19)22)18(19,2)3/h4-7,15H,8-10,12H2,1-3H3/b21-16-
InChIKeyNVSLOOXXSCWVCI-PGMHBOJBSA-N
XLogP3.23
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.23
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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Related Compounds

[(Z)-[2,2,2-trifluoro-1-(2-methylphenyl)ethylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 21872423
[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 21872432
[(Z)-[1-(2,4-dimethylphenyl)-2,2,2-trifluoroethylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 21872472
[(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 21872515
[(Z)-[2,2,2-trifluoro-1-(2,4,6-trimethylphenyl)ethylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 21872558
[[Cyano-(4-methylphenyl)methylidene]amino] 2-(2-bicyclo[2.2.1]heptanyl)-1,1-difluoro-2-oxoethanesulfonate
CID 58445763
[[2,2,2-Trifluoro-1-(2-methylphenyl)ethylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 73851711
[(2,2,2-Trifluoro-1-phenylethylidene)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 73851712
[[1-(2,4-Dimethylphenyl)-2,2,2-trifluoroethylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 73851714
[[2,2,2-Trifluoro-1-(4-methylphenyl)ethylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 73851717
[[2,2,2-Trifluoro-1-(2,4,6-trimethylphenyl)ethylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 73851719
[(2,2,3,3,4,4,4-Heptafluoro-1-phenylbutylidene)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 87100246

Frequently Asked Questions

What is the IUPAC name of [(E)-[cyano-(4-methylphenyl)methylidene]amino]oxy (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfinate?
The IUPAC name of [(E)-[cyano-(4-methylphenyl)methylidene]amino]oxy (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfinate (CID 20662979) is [(E)-[cyano-(4-methylphenyl)methylidene]amino]oxy (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfinate.
What is the SMILES notation for [(E)-[cyano-(4-methylphenyl)methylidene]amino]oxy (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfinate?
The canonical SMILES for [(E)-[cyano-(4-methylphenyl)methylidene]amino]oxy (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfinate is Cc1ccc(/C(C#N)=N\OOS(=O)CC23CCC(CC2=O)C3(C)C)cc1.
What is the InChIKey of [(E)-[cyano-(4-methylphenyl)methylidene]amino]oxy (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfinate?
The InChIKey is NVSLOOXXSCWVCI-PGMHBOJBSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-13-4-6-14(7-5-13)16(11-20)21-24-25-26(23)12-19-9-8-15(10-17(19)22)18(19,2)3/h4-7,15H,8-10,12H2,1-3H3/b21-16-.
What are the key properties of [(E)-[cyano-(4-methylphenyl)methylidene]amino]oxy (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfinate?
[(E)-[cyano-(4-methylphenyl)methylidene]amino]oxy (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfinate has a molecular weight of 374.46 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[cyano-(4-methylphenyl)methylidene]amino]oxy (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfinate is sourced from PubChem (CID 20662979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).