N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(2E)-2-hydroxyiminoethyl]amino]-1,2,5-oxadiazole-3-carboximidamide

C11H10BrFN6O3 — CID 137298193

IUPACN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(2E)-2-hydroxyiminoethyl]amino]-1,2,5-oxadiazole-3-carboximidamide
SMILESO/N=C/CNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C11H10BrFN6O3/c12-7-5-6(1-2-8(7)13)16-11(17-21)9-10(19-22-18-9)14-3-4-15-20/h1-2,4-5,20-21H,3H2,(H,14,19)(H,16,17)/b15-4+
InChIKeyABHUMWHABIXULY-SYZQJQIISA-N
MW373.14 g/mol
LogP1.90
Rot. Bonds5

About N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(2E)-2-hydroxyiminoethyl]amino]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(2E)-2-hydroxyiminoethyl]amino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137298193) has the molecular formula C11H10BrFN6O3 and a molecular weight of 373.14 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(2E)-2-hydroxyiminoethyl]amino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(2E)-2-hydroxyiminoethyl]amino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID137298193
Molecular FormulaC11H10BrFN6O3
Molecular Weight373.14 g/mol
Exact Mass372.00
IUPAC NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(2E)-2-hydroxyiminoethyl]amino]-1,2,5-oxadiazole-3-carboximidamide
SMILESO/N=C/CNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C11H10BrFN6O3/c12-7-5-6(1-2-8(7)13)16-11(17-21)9-10(19-22-18-9)14-3-4-15-20/h1-2,4-5,20-21H,3H2,(H,14,19)(H,16,17)/b15-4+
InChIKeyABHUMWHABIXULY-SYZQJQIISA-N
XLogP1.90
TPSA128.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.14
LogP ≤ 51.90
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[3-[hydroxy(dimethyl)silyl]propylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 142330513
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 137194234
4-(2-aminooxyethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137298210
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-methylsulfanylpropylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 145042282
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methylphosphinic acid
CID 137298183
4-[2-[amino(methylsulfanyl)amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 145042276
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;urea
CID 145364839
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(4-hydroxycyclohexyl)amino]-1,2,5-oxadiazole-3-carboximidamide
CID 137462278
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-morpholin-4-ylpropylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 156692745
[amino(dihydroxy)-λ4-sulfanyl]methane;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 145385759
N'-(3-bromo-4-fluorophenyl)-4-[2-[(S-ethyl-N-methylsulfonimidoyl)amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137306209
4-[[benzyl(methyl)amino]methylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 136600077

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(2E)-2-hydroxyiminoethyl]amino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(2E)-2-hydroxyiminoethyl]amino]-1,2,5-oxadiazole-3-carboximidamide (CID 137298193) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(2E)-2-hydroxyiminoethyl]amino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(2E)-2-hydroxyiminoethyl]amino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(2E)-2-hydroxyiminoethyl]amino]-1,2,5-oxadiazole-3-carboximidamide is O/N=C/CNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(2E)-2-hydroxyiminoethyl]amino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is ABHUMWHABIXULY-SYZQJQIISA-N. The full InChI is InChI=1S/C11H10BrFN6O3/c12-7-5-6(1-2-8(7)13)16-11(17-21)9-10(19-22-18-9)14-3-4-15-20/h1-2,4-5,20-21H,3H2,(H,14,19)(H,16,17)/b15-4+.
What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(2E)-2-hydroxyiminoethyl]amino]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(2E)-2-hydroxyiminoethyl]amino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 373.14 g/mol, XLogP of 1.90, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(2E)-2-hydroxyiminoethyl]amino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137298193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).