[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino] N-phenylcarbamate

C16H12BrFN6O4 — CID 139339579

IUPAC[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino] N-phenylcarbamate
SMILESO=C(Nc1ccccc1)ONc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C16H12BrFN6O4/c17-11-8-10(6-7-12(11)18)19-14(21-26)13-15(24-28-22-13)23-27-16(25)20-9-4-2-1-3-5-9/h1-8,26H,(H,19,21)(H,20,25)(H,23,24)
InChIKeyQWCLYSLUZIFMQB-UHFFFAOYSA-N
MW451.21 g/mol
LogP3.60
Rot. Bonds5

About [[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino] N-phenylcarbamate

[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino] N-phenylcarbamate (PubChem CID 139339579) has the molecular formula C16H12BrFN6O4 and a molecular weight of 451.21 g/mol. Its IUPAC name is [[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino] N-phenylcarbamate.

Molecular Properties

Compound Name[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino] N-phenylcarbamate
PubChem CID139339579
Molecular FormulaC16H12BrFN6O4
Molecular Weight451.21 g/mol
Exact Mass450.01
IUPAC Name[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino] N-phenylcarbamate
SMILESO=C(Nc1ccccc1)ONc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C16H12BrFN6O4/c17-11-8-10(6-7-12(11)18)19-14(21-26)13-15(24-28-22-13)23-27-16(25)20-9-4-2-1-3-5-9/h1-8,26H,(H,19,21)(H,20,25)(H,23,24)
InChIKeyQWCLYSLUZIFMQB-UHFFFAOYSA-N
XLogP3.60
TPSA133.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.21
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino] N-phenylcarbamate?
The IUPAC name of [[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino] N-phenylcarbamate (CID 139339579) is [[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino] N-phenylcarbamate.
What is the SMILES notation for [[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino] N-phenylcarbamate?
The canonical SMILES for [[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino] N-phenylcarbamate is O=C(Nc1ccccc1)ONc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.
What is the InChIKey of [[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino] N-phenylcarbamate?
The InChIKey is QWCLYSLUZIFMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN6O4/c17-11-8-10(6-7-12(11)18)19-14(21-26)13-15(24-28-22-13)23-27-16(25)20-9-4-2-1-3-5-9/h1-8,26H,(H,19,21)(H,20,25)(H,23,24).
What are the key properties of [[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino] N-phenylcarbamate?
[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino] N-phenylcarbamate has a molecular weight of 451.21 g/mol, XLogP of 3.60, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino] N-phenylcarbamate is sourced from PubChem (CID 139339579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).