N-[2-(3-bromo-4-fluorophenyl)-1-(4-nitro-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine

C10H6BrFN4O4 — CID 157119295

IUPACN-[2-(3-bromo-4-fluorophenyl)-1-(4-nitro-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine
SMILESO=[N+]([O-])c1nonc1C(Cc1ccc(F)c(Br)c1)=NO
InChIInChI=1S/C10H6BrFN4O4/c11-6-3-5(1-2-7(6)12)4-8(13-17)9-10(16(18)19)15-20-14-9/h1-3,17H,4H2
InChIKeyFFPOTTDBRXPJMF-UHFFFAOYSA-N
MW345.08 g/mol
LogP2.30
Rot. Bonds4

About N-[2-(3-bromo-4-fluorophenyl)-1-(4-nitro-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine

N-[2-(3-bromo-4-fluorophenyl)-1-(4-nitro-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine (PubChem CID 157119295) has the molecular formula C10H6BrFN4O4 and a molecular weight of 345.08 g/mol. Its IUPAC name is N-[2-(3-bromo-4-fluorophenyl)-1-(4-nitro-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine.

Molecular Properties

Compound NameN-[2-(3-bromo-4-fluorophenyl)-1-(4-nitro-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine
PubChem CID157119295
Molecular FormulaC10H6BrFN4O4
Molecular Weight345.08 g/mol
Exact Mass343.96
IUPAC NameN-[2-(3-bromo-4-fluorophenyl)-1-(4-nitro-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine
SMILESO=[N+]([O-])c1nonc1C(Cc1ccc(F)c(Br)c1)=NO
InChIInChI=1S/C10H6BrFN4O4/c11-6-3-5(1-2-7(6)12)4-8(13-17)9-10(16(18)19)15-20-14-9/h1-3,17H,4H2
InChIKeyFFPOTTDBRXPJMF-UHFFFAOYSA-N
XLogP2.30
TPSA114.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.08
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-methylhexane-1-sulfonamide
CID 172934912
(NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[3-[(dimethylamino)methylsulfonyl]propyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine
CID 172938933
2-[3-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propylsulfonyl]-N,N-dimethylethanesulfonamide
CID 172918165
2-[2-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]ethyl]-N,N-dimethylcyclopropane-1-sulfonamide
CID 172958716
5-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-(trideuteriomethyl)pentane-1-sulfonamide
CID 172923354
3-[3-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propyl]azetidine-1-sulfonamide
CID 172950668
(NE)-N-[2-(3-bromo-4-fluorophenyl)-1-[4-[4-(3,3-difluoroazetidin-1-yl)sulfonylbutyl]-1,2,5-oxadiazol-3-yl]ethylidene]hydroxylamine
CID 172922664
5-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]-N-methyl-N-(trideuteriomethyl)pentane-1-sulfonamide
CID 172923355
methyl N-[1-amino-6-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]hexylidene]carbamate
CID 172975587
1-(azetidin-1-ylsulfonyl)-4-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]butan-2-ol
CID 172959755
(NE)-N-[1-[4-[3-(azetidin-1-ylsulfonylmethoxy)propyl]-1,2,5-oxadiazol-3-yl]-2-(3-bromo-4-fluorophenyl)ethylidene]hydroxylamine
CID 172948192
(NE)-N-[2-(4-fluoro-3-methylphenyl)-1-(4-methylsulfanyl-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine
CID 172953952

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-fluorophenyl)-1-(4-nitro-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine?
The IUPAC name of N-[2-(3-bromo-4-fluorophenyl)-1-(4-nitro-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine (CID 157119295) is N-[2-(3-bromo-4-fluorophenyl)-1-(4-nitro-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine.
What is the SMILES notation for N-[2-(3-bromo-4-fluorophenyl)-1-(4-nitro-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine?
The canonical SMILES for N-[2-(3-bromo-4-fluorophenyl)-1-(4-nitro-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine is O=[N+]([O-])c1nonc1C(Cc1ccc(F)c(Br)c1)=NO.
What is the InChIKey of N-[2-(3-bromo-4-fluorophenyl)-1-(4-nitro-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine?
The InChIKey is FFPOTTDBRXPJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrFN4O4/c11-6-3-5(1-2-7(6)12)4-8(13-17)9-10(16(18)19)15-20-14-9/h1-3,17H,4H2.
What are the key properties of N-[2-(3-bromo-4-fluorophenyl)-1-(4-nitro-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine?
N-[2-(3-bromo-4-fluorophenyl)-1-(4-nitro-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine has a molecular weight of 345.08 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-fluorophenyl)-1-(4-nitro-1,2,5-oxadiazol-3-yl)ethylidene]hydroxylamine is sourced from PubChem (CID 157119295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).