N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide

C16H14BrFN6O5 — CID 155566545

IUPACN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCOc1c(NCCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)c(=O)c1=O
InChIInChI=1S/C16H14BrFN6O5/c1-28-14-10(12(25)13(14)26)19-4-5-20-15-11(23-29-24-15)16(22-27)21-7-2-3-9(18)8(17)6-7/h2-3,6,19,27H,4-5H2,1H3,(H,20,24)(H,21,22)
InChIKeyCQJJCKORCPCRPO-UHFFFAOYSA-N
MW469.23 g/mol
LogP1.16
Rot. Bonds8

About N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 155566545) has the molecular formula C16H14BrFN6O5 and a molecular weight of 469.23 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID155566545
Molecular FormulaC16H14BrFN6O5
Molecular Weight469.23 g/mol
Exact Mass468.02
IUPAC NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCOc1c(NCCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)c(=O)c1=O
InChIInChI=1S/C16H14BrFN6O5/c1-28-14-10(12(25)13(14)26)19-4-5-20-15-11(23-29-24-15)16(22-27)21-7-2-3-9(18)8(17)6-7/h2-3,6,19,27H,4-5H2,1H3,(H,20,24)(H,21,22)
InChIKeyCQJJCKORCPCRPO-UHFFFAOYSA-N
XLogP1.16
TPSA150.97 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.23
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 155566545) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is COc1c(NCCNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)c(=O)c1=O.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is CQJJCKORCPCRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN6O5/c1-28-14-10(12(25)13(14)26)19-4-5-20-15-11(23-29-24-15)16(22-27)21-7-2-3-9(18)8(17)6-7/h2-3,6,19,27H,4-5H2,1H3,(H,20,24)(H,21,22).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 469.23 g/mol, XLogP of 1.16, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 155566545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).