[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate

C15H8F3N3O5S — CID 10810934

IUPAC[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate
SMILESO=[N+]([O-])c1cccc(-c2nc(OS(=O)(=O)C(F)(F)F)cc3cccnc23)c1
InChIInChI=1S/C15H8F3N3O5S/c16-15(17,18)27(24,25)26-12-8-10-4-2-6-19-13(10)14(20-12)9-3-1-5-11(7-9)21(22)23/h1-8H
InChIKeyZHSRABCDAAITJX-UHFFFAOYSA-N
MW399.31 g/mol
LogP3.43
Rot. Bonds4

About [8-(3-nitrophenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate

[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate (PubChem CID 10810934) has the molecular formula C15H8F3N3O5S and a molecular weight of 399.31 g/mol. Its IUPAC name is [8-(3-nitrophenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate
PubChem CID10810934
Molecular FormulaC15H8F3N3O5S
Molecular Weight399.31 g/mol
Exact Mass399.01
IUPAC Name[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate
SMILESO=[N+]([O-])c1cccc(-c2nc(OS(=O)(=O)C(F)(F)F)cc3cccnc23)c1
InChIInChI=1S/C15H8F3N3O5S/c16-15(17,18)27(24,25)26-12-8-10-4-2-6-19-13(10)14(20-12)9-3-1-5-11(7-9)21(22)23/h1-8H
InChIKeyZHSRABCDAAITJX-UHFFFAOYSA-N
XLogP3.43
TPSA112.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-(3-nitrophenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate?
The IUPAC name of [8-(3-nitrophenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate (CID 10810934) is [8-(3-nitrophenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-(3-nitrophenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-(3-nitrophenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate is O=[N+]([O-])c1cccc(-c2nc(OS(=O)(=O)C(F)(F)F)cc3cccnc23)c1.
What is the InChIKey of [8-(3-nitrophenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate?
The InChIKey is ZHSRABCDAAITJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3N3O5S/c16-15(17,18)27(24,25)26-12-8-10-4-2-6-19-13(10)14(20-12)9-3-1-5-11(7-9)21(22)23/h1-8H.
What are the key properties of [8-(3-nitrophenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate?
[8-(3-nitrophenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate has a molecular weight of 399.31 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(3-nitrophenyl)-1,7-naphthyridin-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10810934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).