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

C9H7N5O4 — CID 3572349

IUPACN'-hydroxy-5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboximidamide
SMILESNC(=NO)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C9H7N5O4/c10-7(13-15)9-12-11-8(18-9)5-1-3-6(4-2-5)14(16)17/h1-4,15H,(H2,10,13)
InChIKeyFEGKHGSXYTVOLO-UHFFFAOYSA-N
MW249.19 g/mol
LogP0.74
Rot. Bonds3

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

N'-hydroxy-5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboximidamide (PubChem CID 3572349) has the molecular formula C9H7N5O4 and a molecular weight of 249.19 g/mol. Its IUPAC name is N'-hydroxy-5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboximidamide
PubChem CID3572349
Molecular FormulaC9H7N5O4
Molecular Weight249.19 g/mol
Exact Mass249.05
IUPAC NameN'-hydroxy-5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboximidamide
SMILESNC(=NO)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C9H7N5O4/c10-7(13-15)9-12-11-8(18-9)5-1-3-6(4-2-5)14(16)17/h1-4,15H,(H2,10,13)
InChIKeyFEGKHGSXYTVOLO-UHFFFAOYSA-N
XLogP0.74
TPSA140.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboximidamide?
The IUPAC name of N'-hydroxy-5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboximidamide (CID 3572349) is N'-hydroxy-5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboximidamide.
What is the SMILES notation for N'-hydroxy-5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboximidamide?
The canonical SMILES for N'-hydroxy-5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboximidamide is NC(=NO)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of N'-hydroxy-5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboximidamide?
The InChIKey is FEGKHGSXYTVOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5O4/c10-7(13-15)9-12-11-8(18-9)5-1-3-6(4-2-5)14(16)17/h1-4,15H,(H2,10,13).
What are the key properties of N'-hydroxy-5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboximidamide?
N'-hydroxy-5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboximidamide has a molecular weight of 249.19 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboximidamide is sourced from PubChem (CID 3572349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).