(NE)-N-[1-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]ethylidene]hydroxylamine

C6H8N4O4 — CID 135699185

IUPAC(NE)-N-[1-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]ethylidene]hydroxylamine
SMILESC/C(=N\O)c1no[n+]([O-])c1/C(C)=N/O
InChIInChI=1S/C6H8N4O4/c1-3(7-11)5-6(4(2)8-12)10(13)14-9-5/h11-12H,1-2H3/b7-3+,8-4+
InChIKeyJBXZBTZRAHCXJP-FCXRPNKRSA-N
MW200.15 g/mol
LogP-0.30
Rot. Bonds2

About (NE)-N-[1-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]ethylidene]hydroxylamine

(NE)-N-[1-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]ethylidene]hydroxylamine (PubChem CID 135699185) has the molecular formula C6H8N4O4 and a molecular weight of 200.15 g/mol. Its IUPAC name is (NE)-N-[1-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]ethylidene]hydroxylamine
PubChem CID135699185
Molecular FormulaC6H8N4O4
Molecular Weight200.15 g/mol
Exact Mass200.05
IUPAC Name(NE)-N-[1-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]ethylidene]hydroxylamine
SMILESC/C(=N\O)c1no[n+]([O-])c1/C(C)=N/O
InChIInChI=1S/C6H8N4O4/c1-3(7-11)5-6(4(2)8-12)10(13)14-9-5/h11-12H,1-2H3/b7-3+,8-4+
InChIKeyJBXZBTZRAHCXJP-FCXRPNKRSA-N
XLogP-0.30
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 (NE)-N-[1-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]ethylidene]hydroxylamine (CID 135699185) is (NE)-N-[1-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]ethylidene]hydroxylamine is C/C(=N\O)c1no[n+]([O-])c1/C(C)=N/O.
What is the InChIKey of (NE)-N-[1-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]ethylidene]hydroxylamine?
The InChIKey is JBXZBTZRAHCXJP-FCXRPNKRSA-N. The full InChI is InChI=1S/C6H8N4O4/c1-3(7-11)5-6(4(2)8-12)10(13)14-9-5/h11-12H,1-2H3/b7-3+,8-4+.
What are the key properties of (NE)-N-[1-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]ethylidene]hydroxylamine?
(NE)-N-[1-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]ethylidene]hydroxylamine has a molecular weight of 200.15 g/mol, XLogP of -0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]ethylidene]hydroxylamine is sourced from PubChem (CID 135699185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).