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

C18H13FN8O5 — CID 4270703

IUPAC4-[[[6-(2-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
SMILESCOc1cc(C=NNc2nc3nonc3nc2Nc2ccccc2F)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H13FN8O5/c1-31-13-7-9(6-12(14(13)28)27(29)30)8-20-24-16-15(21-11-5-3-2-4-10(11)19)22-17-18(23-16)26-32-25-17/h2-8,28H,1H3,(H,21,22,25)(H,23,24,26)
InChIKeyGENGETSYCDWJLC-UHFFFAOYSA-N
MW440.35 g/mol
LogP2.96
Rot. Bonds7

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

4-[[[6-(2-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenol (PubChem CID 4270703) has the molecular formula C18H13FN8O5 and a molecular weight of 440.35 g/mol. Its IUPAC name is 4-[[[6-(2-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenol.

Molecular Properties

Compound Name4-[[[6-(2-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
PubChem CID4270703
Molecular FormulaC18H13FN8O5
Molecular Weight440.35 g/mol
Exact Mass440.10
IUPAC Name4-[[[6-(2-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
SMILESCOc1cc(C=NNc2nc3nonc3nc2Nc2ccccc2F)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H13FN8O5/c1-31-13-7-9(6-12(14(13)28)27(29)30)8-20-24-16-15(21-11-5-3-2-4-10(11)19)22-17-18(23-16)26-32-25-17/h2-8,28H,1H3,(H,21,22,25)(H,23,24,26)
InChIKeyGENGETSYCDWJLC-UHFFFAOYSA-N
XLogP2.96
TPSA173.72 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.35
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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 4-[[[6-(2-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenol?
The IUPAC name of 4-[[[6-(2-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenol (CID 4270703) is 4-[[[6-(2-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenol.
What is the SMILES notation for 4-[[[6-(2-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenol?
The canonical SMILES for 4-[[[6-(2-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenol is COc1cc(C=NNc2nc3nonc3nc2Nc2ccccc2F)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-[[[6-(2-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenol?
The InChIKey is GENGETSYCDWJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN8O5/c1-31-13-7-9(6-12(14(13)28)27(29)30)8-20-24-16-15(21-11-5-3-2-4-10(11)19)22-17-18(23-16)26-32-25-17/h2-8,28H,1H3,(H,21,22,25)(H,23,24,26).
What are the key properties of 4-[[[6-(2-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenol?
4-[[[6-(2-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenol has a molecular weight of 440.35 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-(2-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-2-methoxy-6-nitrophenol is sourced from PubChem (CID 4270703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).