[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(4-methylphenyl)carbonimidoyl]amino] acetate

C12H13N5O3 — CID 3345650

IUPAC[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(4-methylphenyl)carbonimidoyl]amino] acetate
SMILESCC(=O)ON/C(=N\c1ccc(C)cc1)c1nonc1N
InChIInChI=1S/C12H13N5O3/c1-7-3-5-9(6-4-7)14-12(17-19-8(2)18)10-11(13)16-20-15-10/h3-6H,1-2H3,(H2,13,16)(H,14,17)
InChIKeyVARNIVBJSVOGKP-UHFFFAOYSA-N
MW275.27 g/mol
LogP1.11
Rot. Bonds2

About [[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(4-methylphenyl)carbonimidoyl]amino] acetate

[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(4-methylphenyl)carbonimidoyl]amino] acetate (PubChem CID 3345650) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is [[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(4-methylphenyl)carbonimidoyl]amino] acetate.

Molecular Properties

Compound Name[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(4-methylphenyl)carbonimidoyl]amino] acetate
PubChem CID3345650
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(4-methylphenyl)carbonimidoyl]amino] acetate
SMILESCC(=O)ON/C(=N\c1ccc(C)cc1)c1nonc1N
InChIInChI=1S/C12H13N5O3/c1-7-3-5-9(6-4-7)14-12(17-19-8(2)18)10-11(13)16-20-15-10/h3-6H,1-2H3,(H2,13,16)(H,14,17)
InChIKeyVARNIVBJSVOGKP-UHFFFAOYSA-N
XLogP1.11
TPSA115.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.11
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 [[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(4-methylphenyl)carbonimidoyl]amino] acetate?
The IUPAC name of [[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(4-methylphenyl)carbonimidoyl]amino] acetate (CID 3345650) is [[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(4-methylphenyl)carbonimidoyl]amino] acetate.
What is the SMILES notation for [[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(4-methylphenyl)carbonimidoyl]amino] acetate?
The canonical SMILES for [[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(4-methylphenyl)carbonimidoyl]amino] acetate is CC(=O)ON/C(=N\c1ccc(C)cc1)c1nonc1N.
What is the InChIKey of [[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(4-methylphenyl)carbonimidoyl]amino] acetate?
The InChIKey is VARNIVBJSVOGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-7-3-5-9(6-4-7)14-12(17-19-8(2)18)10-11(13)16-20-15-10/h3-6H,1-2H3,(H2,13,16)(H,14,17).
What are the key properties of [[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(4-methylphenyl)carbonimidoyl]amino] acetate?
[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(4-methylphenyl)carbonimidoyl]amino] acetate has a molecular weight of 275.27 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(4-methylphenyl)carbonimidoyl]amino] acetate is sourced from PubChem (CID 3345650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).