N'-amino-4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-carboximidamide

C4H4N6O2 — CID 135519033

IUPACN'-amino-4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-carboximidamide
SMILESN#Cc1c(/C(N)=N\N)no[n+]1[O-]
InChIInChI=1S/C4H4N6O2/c5-1-2-3(4(6)8-7)9-12-10(2)11/h7H2,(H2,6,8)
InChIKeyFJWFNENTFTUJFR-UHFFFAOYSA-N
MW168.12 g/mol
LogP-2.24
Rot. Bonds1

About N'-amino-4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-carboximidamide

N'-amino-4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-carboximidamide (PubChem CID 135519033) has the molecular formula C4H4N6O2 and a molecular weight of 168.12 g/mol. Its IUPAC name is N'-amino-4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-carboximidamide.

Molecular Properties

Compound NameN'-amino-4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-carboximidamide
PubChem CID135519033
Molecular FormulaC4H4N6O2
Molecular Weight168.12 g/mol
Exact Mass168.04
IUPAC NameN'-amino-4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-carboximidamide
SMILESN#Cc1c(/C(N)=N\N)no[n+]1[O-]
InChIInChI=1S/C4H4N6O2/c5-1-2-3(4(6)8-7)9-12-10(2)11/h7H2,(H2,6,8)
InChIKeyFJWFNENTFTUJFR-UHFFFAOYSA-N
XLogP-2.24
TPSA141.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.12
LogP ≤ 5-2.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', '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 N'-amino-4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-carboximidamide?
The IUPAC name of N'-amino-4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-carboximidamide (CID 135519033) is N'-amino-4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-carboximidamide.
What is the SMILES notation for N'-amino-4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-carboximidamide?
The canonical SMILES for N'-amino-4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-carboximidamide is N#Cc1c(/C(N)=N\N)no[n+]1[O-].
What is the InChIKey of N'-amino-4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-carboximidamide?
The InChIKey is FJWFNENTFTUJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N6O2/c5-1-2-3(4(6)8-7)9-12-10(2)11/h7H2,(H2,6,8).
What are the key properties of N'-amino-4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-carboximidamide?
N'-amino-4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-carboximidamide has a molecular weight of 168.12 g/mol, XLogP of -2.24, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-carboximidamide is sourced from PubChem (CID 135519033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).