2-[(E)-[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-6-nitrophenol

C17H11FN8O4 — CID 135822073

IUPAC2-[(E)-[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-6-nitrophenol
SMILESO=[N+]([O-])c1cccc(/C=N/Nc2nc3nonc3nc2Nc2ccc(F)cc2)c1O
InChIInChI=1S/C17H11FN8O4/c18-10-4-6-11(7-5-10)20-14-15(22-17-16(21-14)24-30-25-17)23-19-8-9-2-1-3-12(13(9)27)26(28)29/h1-8,27H,(H,20,21,24)(H,22,23,25)/b19-8+
InChIKeyXCXJLOIPOQMMNV-UFWORHAWSA-N
MW410.33 g/mol
LogP2.96
Rot. Bonds6

About 2-[(E)-[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-6-nitrophenol

2-[(E)-[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-6-nitrophenol (PubChem CID 135822073) has the molecular formula C17H11FN8O4 and a molecular weight of 410.33 g/mol. Its IUPAC name is 2-[(E)-[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-6-nitrophenol.

Molecular Properties

Compound Name2-[(E)-[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-6-nitrophenol
PubChem CID135822073
Molecular FormulaC17H11FN8O4
Molecular Weight410.33 g/mol
Exact Mass410.09
IUPAC Name2-[(E)-[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-6-nitrophenol
SMILESO=[N+]([O-])c1cccc(/C=N/Nc2nc3nonc3nc2Nc2ccc(F)cc2)c1O
InChIInChI=1S/C17H11FN8O4/c18-10-4-6-11(7-5-10)20-14-15(22-17-16(21-14)24-30-25-17)23-19-8-9-2-1-3-12(13(9)27)26(28)29/h1-8,27H,(H,20,21,24)(H,22,23,25)/b19-8+
InChIKeyXCXJLOIPOQMMNV-UFWORHAWSA-N
XLogP2.96
TPSA164.49 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.33
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-6-nitrophenol?
The IUPAC name of 2-[(E)-[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-6-nitrophenol (CID 135822073) is 2-[(E)-[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-6-nitrophenol.
What is the SMILES notation for 2-[(E)-[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-6-nitrophenol?
The canonical SMILES for 2-[(E)-[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-6-nitrophenol is O=[N+]([O-])c1cccc(/C=N/Nc2nc3nonc3nc2Nc2ccc(F)cc2)c1O.
What is the InChIKey of 2-[(E)-[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-6-nitrophenol?
The InChIKey is XCXJLOIPOQMMNV-UFWORHAWSA-N. The full InChI is InChI=1S/C17H11FN8O4/c18-10-4-6-11(7-5-10)20-14-15(22-17-16(21-14)24-30-25-17)23-19-8-9-2-1-3-12(13(9)27)26(28)29/h1-8,27H,(H,20,21,24)(H,22,23,25)/b19-8+.
What are the key properties of 2-[(E)-[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-6-nitrophenol?
2-[(E)-[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-6-nitrophenol has a molecular weight of 410.33 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[6-(4-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-6-nitrophenol is sourced from PubChem (CID 135822073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).