4-amino-N'-[(3-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide

C10H10N6O4 — CID 5339917

IUPAC4-amino-N'-[(3-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N/OCc1cccc([N+](=O)[O-])c1)c1nonc1N
InChIInChI=1S/C10H10N6O4/c11-9(8-10(12)15-20-13-8)14-19-5-6-2-1-3-7(4-6)16(17)18/h1-4H,5H2,(H2,11,14)(H2,12,15)
InChIKeyTVOGAWOCEBSXMF-UHFFFAOYSA-N
MW278.23 g/mol
LogP0.40
Rot. Bonds5

About 4-amino-N'-[(3-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide

4-amino-N'-[(3-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 5339917) has the molecular formula C10H10N6O4 and a molecular weight of 278.23 g/mol. Its IUPAC name is 4-amino-N'-[(3-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-[(3-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID5339917
Molecular FormulaC10H10N6O4
Molecular Weight278.23 g/mol
Exact Mass278.08
IUPAC Name4-amino-N'-[(3-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N/OCc1cccc([N+](=O)[O-])c1)c1nonc1N
InChIInChI=1S/C10H10N6O4/c11-9(8-10(12)15-20-13-8)14-19-5-6-2-1-3-7(4-6)16(17)18/h1-4H,5H2,(H2,11,14)(H2,12,15)
InChIKeyTVOGAWOCEBSXMF-UHFFFAOYSA-N
XLogP0.40
TPSA155.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 50.40
H-Bond Donors ≤ 52
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': 'nitro_group', '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 4-amino-N'-[(3-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-amino-N'-[(3-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide (CID 5339917) is 4-amino-N'-[(3-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-amino-N'-[(3-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-amino-N'-[(3-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide is N/C(=N/OCc1cccc([N+](=O)[O-])c1)c1nonc1N.
What is the InChIKey of 4-amino-N'-[(3-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is TVOGAWOCEBSXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6O4/c11-9(8-10(12)15-20-13-8)14-19-5-6-2-1-3-7(4-6)16(17)18/h1-4H,5H2,(H2,11,14)(H2,12,15).
What are the key properties of 4-amino-N'-[(3-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide?
4-amino-N'-[(3-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 278.23 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-[(3-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 5339917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).