[(E)-[2-(4-nitronaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate

C19H11F3N2O6S — CID 164755745

IUPAC[(E)-[2-(4-nitronaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate
SMILESO=C(/C(=N/OS(=O)(=O)C(F)(F)F)c1ccccc1)c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C19H11F3N2O6S/c20-19(21,22)31(28,29)30-23-17(12-6-2-1-3-7-12)18(25)15-10-11-16(24(26)27)14-9-5-4-8-13(14)15/h1-11H/b23-17+
InChIKeyYZPPFZHSARTOJM-HAVVHWLPSA-N
MW452.37 g/mol
LogP4.20
Rot. Bonds6

About [(E)-[2-(4-nitronaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate

[(E)-[2-(4-nitronaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate (PubChem CID 164755745) has the molecular formula C19H11F3N2O6S and a molecular weight of 452.37 g/mol. Its IUPAC name is [(E)-[2-(4-nitronaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(E)-[2-(4-nitronaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate
PubChem CID164755745
Molecular FormulaC19H11F3N2O6S
Molecular Weight452.37 g/mol
Exact Mass452.03
IUPAC Name[(E)-[2-(4-nitronaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate
SMILESO=C(/C(=N/OS(=O)(=O)C(F)(F)F)c1ccccc1)c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C19H11F3N2O6S/c20-19(21,22)31(28,29)30-23-17(12-6-2-1-3-7-12)18(25)15-10-11-16(24(26)27)14-9-5-4-8-13(14)15/h1-11H/b23-17+
InChIKeyYZPPFZHSARTOJM-HAVVHWLPSA-N
XLogP4.20
TPSA115.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[2-(4-nitronaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate?
The IUPAC name of [(E)-[2-(4-nitronaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate (CID 164755745) is [(E)-[2-(4-nitronaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate.
What is the SMILES notation for [(E)-[2-(4-nitronaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate?
The canonical SMILES for [(E)-[2-(4-nitronaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate is O=C(/C(=N/OS(=O)(=O)C(F)(F)F)c1ccccc1)c1ccc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of [(E)-[2-(4-nitronaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate?
The InChIKey is YZPPFZHSARTOJM-HAVVHWLPSA-N. The full InChI is InChI=1S/C19H11F3N2O6S/c20-19(21,22)31(28,29)30-23-17(12-6-2-1-3-7-12)18(25)15-10-11-16(24(26)27)14-9-5-4-8-13(14)15/h1-11H/b23-17+.
What are the key properties of [(E)-[2-(4-nitronaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate?
[(E)-[2-(4-nitronaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate has a molecular weight of 452.37 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-(4-nitronaphthalen-1-yl)-2-oxo-1-phenylethylidene]amino] trifluoromethanesulfonate is sourced from PubChem (CID 164755745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).