[(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-fluorobenzoate

C10H8FN5O3 — CID 6264956

IUPAC[(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-fluorobenzoate
SMILESN/C(=N/OC(=O)c1ccc(F)cc1)c1nonc1N
InChIInChI=1S/C10H8FN5O3/c11-6-3-1-5(2-4-6)10(17)18-15-8(12)7-9(13)16-19-14-7/h1-4H,(H2,12,15)(H2,13,16)
InChIKeyUYWBPPXSWFDOOE-UHFFFAOYSA-N
MW265.20 g/mol
LogP0.27
Rot. Bonds3

About [(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-fluorobenzoate

[(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-fluorobenzoate (PubChem CID 6264956) has the molecular formula C10H8FN5O3 and a molecular weight of 265.20 g/mol. Its IUPAC name is [(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-fluorobenzoate.

Molecular Properties

Compound Name[(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-fluorobenzoate
PubChem CID6264956
Molecular FormulaC10H8FN5O3
Molecular Weight265.20 g/mol
Exact Mass265.06
IUPAC Name[(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-fluorobenzoate
SMILESN/C(=N/OC(=O)c1ccc(F)cc1)c1nonc1N
InChIInChI=1S/C10H8FN5O3/c11-6-3-1-5(2-4-6)10(17)18-15-8(12)7-9(13)16-19-14-7/h1-4H,(H2,12,15)(H2,13,16)
InChIKeyUYWBPPXSWFDOOE-UHFFFAOYSA-N
XLogP0.27
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.20
LogP ≤ 50.27
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': 'oxime_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 [(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-fluorobenzoate?
The IUPAC name of [(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-fluorobenzoate (CID 6264956) is [(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-fluorobenzoate.
What is the SMILES notation for [(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-fluorobenzoate?
The canonical SMILES for [(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-fluorobenzoate is N/C(=N/OC(=O)c1ccc(F)cc1)c1nonc1N.
What is the InChIKey of [(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-fluorobenzoate?
The InChIKey is UYWBPPXSWFDOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN5O3/c11-6-3-1-5(2-4-6)10(17)18-15-8(12)7-9(13)16-19-14-7/h1-4H,(H2,12,15)(H2,13,16).
What are the key properties of [(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-fluorobenzoate?
[(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-fluorobenzoate has a molecular weight of 265.20 g/mol, XLogP of 0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-fluorobenzoate is sourced from PubChem (CID 6264956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).