(4-amino-1,2,5-oxadiazol-3-yl)imino-(2-nitropropan-2-yl)-oxidoazanium

C5H8N6O4 — CID 51045101

IUPAC(4-amino-1,2,5-oxadiazol-3-yl)imino-(2-nitropropan-2-yl)-oxidoazanium
SMILESCC(C)([N+](=O)[O-])/[N+]([O-])=N/c1nonc1N
InChIInChI=1S/C5H8N6O4/c1-5(2,11(13)14)10(12)7-4-3(6)8-15-9-4/h1-2H3,(H2,6,8)/b10-7-
InChIKeyPZQNHZWCWSVSPM-YFHOEESVSA-N
MW216.16 g/mol
LogP0.26
Rot. Bonds3

About (4-amino-1,2,5-oxadiazol-3-yl)imino-(2-nitropropan-2-yl)-oxidoazanium

(4-amino-1,2,5-oxadiazol-3-yl)imino-(2-nitropropan-2-yl)-oxidoazanium (PubChem CID 51045101) has the molecular formula C5H8N6O4 and a molecular weight of 216.16 g/mol. Its IUPAC name is (4-amino-1,2,5-oxadiazol-3-yl)imino-(2-nitropropan-2-yl)-oxidoazanium.

Molecular Properties

Compound Name(4-amino-1,2,5-oxadiazol-3-yl)imino-(2-nitropropan-2-yl)-oxidoazanium
PubChem CID51045101
Molecular FormulaC5H8N6O4
Molecular Weight216.16 g/mol
Exact Mass216.06
IUPAC Name(4-amino-1,2,5-oxadiazol-3-yl)imino-(2-nitropropan-2-yl)-oxidoazanium
SMILESCC(C)([N+](=O)[O-])/[N+]([O-])=N/c1nonc1N
InChIInChI=1S/C5H8N6O4/c1-5(2,11(13)14)10(12)7-4-3(6)8-15-9-4/h1-2H3,(H2,6,8)/b10-7-
InChIKeyPZQNHZWCWSVSPM-YFHOEESVSA-N
XLogP0.26
TPSA146.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.16
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-1,2,5-oxadiazol-3-yl)imino-(2-nitropropan-2-yl)-oxidoazanium?
The IUPAC name of (4-amino-1,2,5-oxadiazol-3-yl)imino-(2-nitropropan-2-yl)-oxidoazanium (CID 51045101) is (4-amino-1,2,5-oxadiazol-3-yl)imino-(2-nitropropan-2-yl)-oxidoazanium.
What is the SMILES notation for (4-amino-1,2,5-oxadiazol-3-yl)imino-(2-nitropropan-2-yl)-oxidoazanium?
The canonical SMILES for (4-amino-1,2,5-oxadiazol-3-yl)imino-(2-nitropropan-2-yl)-oxidoazanium is CC(C)([N+](=O)[O-])/[N+]([O-])=N/c1nonc1N.
What is the InChIKey of (4-amino-1,2,5-oxadiazol-3-yl)imino-(2-nitropropan-2-yl)-oxidoazanium?
The InChIKey is PZQNHZWCWSVSPM-YFHOEESVSA-N. The full InChI is InChI=1S/C5H8N6O4/c1-5(2,11(13)14)10(12)7-4-3(6)8-15-9-4/h1-2H3,(H2,6,8)/b10-7-.
What are the key properties of (4-amino-1,2,5-oxadiazol-3-yl)imino-(2-nitropropan-2-yl)-oxidoazanium?
(4-amino-1,2,5-oxadiazol-3-yl)imino-(2-nitropropan-2-yl)-oxidoazanium has a molecular weight of 216.16 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1,2,5-oxadiazol-3-yl)imino-(2-nitropropan-2-yl)-oxidoazanium is sourced from PubChem (CID 51045101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).