4-amino-N'-(3-bromophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C9H8BrN5O2 — CID 135510775

IUPAC4-amino-N'-(3-bromophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESNc1nonc1/C(=N/c1cccc(Br)c1)NO
InChIInChI=1S/C9H8BrN5O2/c10-5-2-1-3-6(4-5)12-9(13-16)7-8(11)15-17-14-7/h1-4,16H,(H2,11,15)(H,12,13)
InChIKeyHVSMGKDKCTVBDZ-UHFFFAOYSA-N
MW298.10 g/mol
LogP1.47
Rot. Bonds2

About 4-amino-N'-(3-bromophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

4-amino-N'-(3-bromophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 135510775) has the molecular formula C9H8BrN5O2 and a molecular weight of 298.10 g/mol. Its IUPAC name is 4-amino-N'-(3-bromophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-(3-bromophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID135510775
Molecular FormulaC9H8BrN5O2
Molecular Weight298.10 g/mol
Exact Mass296.99
IUPAC Name4-amino-N'-(3-bromophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESNc1nonc1/C(=N/c1cccc(Br)c1)NO
InChIInChI=1S/C9H8BrN5O2/c10-5-2-1-3-6(4-5)12-9(13-16)7-8(11)15-17-14-7/h1-4,16H,(H2,11,15)(H,12,13)
InChIKeyHVSMGKDKCTVBDZ-UHFFFAOYSA-N
XLogP1.47
TPSA109.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.10
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

4-Amino-N'-hydroxy-N-phenyl-1,2,5-oxadiazole-3-carboximidamide
CID 555630
4-Amino-N-(4-bromophenyl)-N'-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 627057
4-Amino-N-(3-fluorophenyl)-N'-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 135424940
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(methylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 135424981
4-Amino-N-(3-bromo-4-fluorophenyl)-N'-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 135741412
Ido-IN-3
CID 136898218
N'-(3-bromo-4-fluorophenyl)-4-(ethylamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137245067
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-methylsulfanyl-1,2,5-oxadiazole-3-carboximidamide
CID 138737927
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-sulfamoylethoxyamino)-1,2,5-oxadiazole-3-carboximidamide
CID 156011573
N'-(3-bromo-4-fluorophenyl)-4-hydrazinyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 156013323
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-sulfamoylhydrazinyl)-1,2,5-oxadiazole-3-carboximidamide
CID 156020449
US10538497, Example 23
CID 137223070

Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-(3-bromophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-amino-N'-(3-bromophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 135510775) is 4-amino-N'-(3-bromophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-amino-N'-(3-bromophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-amino-N'-(3-bromophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is Nc1nonc1/C(=N/c1cccc(Br)c1)NO.
What is the InChIKey of 4-amino-N'-(3-bromophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is HVSMGKDKCTVBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN5O2/c10-5-2-1-3-6(4-5)12-9(13-16)7-8(11)15-17-14-7/h1-4,16H,(H2,11,15)(H,12,13).
What are the key properties of 4-amino-N'-(3-bromophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
4-amino-N'-(3-bromophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 298.10 g/mol, XLogP of 1.47, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-(3-bromophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 135510775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).