4-amino-N'-[(E)-(5-bromofuran-2-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide

C8H7BrN6O2 — CID 131666085

IUPAC4-amino-N'-[(E)-(5-bromofuran-2-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESNC(=N/N=C/c1ccc(Br)o1)c1nonc1N
InChIInChI=1S/C8H7BrN6O2/c9-5-2-1-4(16-5)3-12-13-7(10)6-8(11)15-17-14-6/h1-3H,(H2,10,13)(H2,11,15)/b12-3+
InChIKeyUBXBYJOZMIDJMT-KGVSQERTSA-N
MW299.09 g/mol
LogP0.75
Rot. Bonds3

About 4-amino-N'-[(E)-(5-bromofuran-2-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide

4-amino-N'-[(E)-(5-bromofuran-2-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 131666085) has the molecular formula C8H7BrN6O2 and a molecular weight of 299.09 g/mol. Its IUPAC name is 4-amino-N'-[(E)-(5-bromofuran-2-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-[(E)-(5-bromofuran-2-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID131666085
Molecular FormulaC8H7BrN6O2
Molecular Weight299.09 g/mol
Exact Mass297.98
IUPAC Name4-amino-N'-[(E)-(5-bromofuran-2-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESNC(=N/N=C/c1ccc(Br)o1)c1nonc1N
InChIInChI=1S/C8H7BrN6O2/c9-5-2-1-4(16-5)3-12-13-7(10)6-8(11)15-17-14-6/h1-3H,(H2,10,13)(H2,11,15)/b12-3+
InChIKeyUBXBYJOZMIDJMT-KGVSQERTSA-N
XLogP0.75
TPSA128.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.09
LogP ≤ 50.75
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-[(E)-(5-bromofuran-2-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-amino-N'-[(E)-(5-bromofuran-2-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide (CID 131666085) is 4-amino-N'-[(E)-(5-bromofuran-2-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-amino-N'-[(E)-(5-bromofuran-2-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-amino-N'-[(E)-(5-bromofuran-2-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide is NC(=N/N=C/c1ccc(Br)o1)c1nonc1N.
What is the InChIKey of 4-amino-N'-[(E)-(5-bromofuran-2-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is UBXBYJOZMIDJMT-KGVSQERTSA-N. The full InChI is InChI=1S/C8H7BrN6O2/c9-5-2-1-4(16-5)3-12-13-7(10)6-8(11)15-17-14-6/h1-3H,(H2,10,13)(H2,11,15)/b12-3+.
What are the key properties of 4-amino-N'-[(E)-(5-bromofuran-2-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
4-amino-N'-[(E)-(5-bromofuran-2-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 299.09 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-[(E)-(5-bromofuran-2-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 131666085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).