4-amino-N'-[[2-(cyanomethoxy)phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide

C12H11N7O2 — CID 91945235

IUPAC4-amino-N'-[[2-(cyanomethoxy)phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESN#CCOc1ccccc1C=N/N=C(\N)c1nonc1N
InChIInChI=1S/C12H11N7O2/c13-5-6-20-9-4-2-1-3-8(9)7-16-17-11(14)10-12(15)19-21-18-10/h1-4,7H,6H2,(H2,14,17)(H2,15,19)
InChIKeyDKGQVOVJYVWKSW-UHFFFAOYSA-N
MW285.27 g/mol
LogP0.29
Rot. Bonds5

About 4-amino-N'-[[2-(cyanomethoxy)phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide

4-amino-N'-[[2-(cyanomethoxy)phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 91945235) has the molecular formula C12H11N7O2 and a molecular weight of 285.27 g/mol. Its IUPAC name is 4-amino-N'-[[2-(cyanomethoxy)phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-[[2-(cyanomethoxy)phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID91945235
Molecular FormulaC12H11N7O2
Molecular Weight285.27 g/mol
Exact Mass285.10
IUPAC Name4-amino-N'-[[2-(cyanomethoxy)phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESN#CCOc1ccccc1C=N/N=C(\N)c1nonc1N
InChIInChI=1S/C12H11N7O2/c13-5-6-20-9-4-2-1-3-8(9)7-16-17-11(14)10-12(15)19-21-18-10/h1-4,7H,6H2,(H2,14,17)(H2,15,19)
InChIKeyDKGQVOVJYVWKSW-UHFFFAOYSA-N
XLogP0.29
TPSA148.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 50.29
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-[[2-(cyanomethoxy)phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-amino-N'-[[2-(cyanomethoxy)phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide (CID 91945235) is 4-amino-N'-[[2-(cyanomethoxy)phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-amino-N'-[[2-(cyanomethoxy)phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-amino-N'-[[2-(cyanomethoxy)phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide is N#CCOc1ccccc1C=N/N=C(\N)c1nonc1N.
What is the InChIKey of 4-amino-N'-[[2-(cyanomethoxy)phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is DKGQVOVJYVWKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N7O2/c13-5-6-20-9-4-2-1-3-8(9)7-16-17-11(14)10-12(15)19-21-18-10/h1-4,7H,6H2,(H2,14,17)(H2,15,19).
What are the key properties of 4-amino-N'-[[2-(cyanomethoxy)phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
4-amino-N'-[[2-(cyanomethoxy)phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 285.27 g/mol, XLogP of 0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-[[2-(cyanomethoxy)phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 91945235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).