aminoazanium;5-(6-nitro-1-oxidobenzotriazol-1-ium-2-yl)-1H-pyrazol-3-olate

C9H10N8O4 — CID 135996809

IUPACaminoazanium;5-(6-nitro-1-oxidobenzotriazol-1-ium-2-yl)-1H-pyrazol-3-olate
SMILESN[NH3+].O=[N+]([O-])c1ccc2nn(-c3cc([O-])n[nH]3)[n+]([O-])c2c1
InChIInChI=1S/C9H6N6O4.H4N2/c16-9-4-8(10-11-9)13-12-6-2-1-5(15(18)19)3-7(6)14(13)17;1-2/h1-4H,(H2,10,11,16);1-2H2
InChIKeyDMLXVUJTBCJUFC-UHFFFAOYSA-N
MW294.23 g/mol
LogP-2.53
Rot. Bonds2

About aminoazanium;5-(6-nitro-1-oxidobenzotriazol-1-ium-2-yl)-1H-pyrazol-3-olate

aminoazanium;5-(6-nitro-1-oxidobenzotriazol-1-ium-2-yl)-1H-pyrazol-3-olate (PubChem CID 135996809) has the molecular formula C9H10N8O4 and a molecular weight of 294.23 g/mol. Its IUPAC name is aminoazanium;5-(6-nitro-1-oxidobenzotriazol-1-ium-2-yl)-1H-pyrazol-3-olate.

Molecular Properties

Compound Nameaminoazanium;5-(6-nitro-1-oxidobenzotriazol-1-ium-2-yl)-1H-pyrazol-3-olate
PubChem CID135996809
Molecular FormulaC9H10N8O4
Molecular Weight294.23 g/mol
Exact Mass294.08
IUPAC Nameaminoazanium;5-(6-nitro-1-oxidobenzotriazol-1-ium-2-yl)-1H-pyrazol-3-olate
SMILESN[NH3+].O=[N+]([O-])c1ccc2nn(-c3cc([O-])n[nH]3)[n+]([O-])c2c1
InChIInChI=1S/C9H6N6O4.H4N2/c16-9-4-8(10-11-9)13-12-6-2-1-5(15(18)19)3-7(6)14(13)17;1-2/h1-4H,(H2,10,11,16);1-2H2
InChIKeyDMLXVUJTBCJUFC-UHFFFAOYSA-N
XLogP-2.53
TPSA193.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 5-2.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aminoazanium;5-(6-nitro-1-oxidobenzotriazol-1-ium-2-yl)-1H-pyrazol-3-olate?
The IUPAC name of aminoazanium;5-(6-nitro-1-oxidobenzotriazol-1-ium-2-yl)-1H-pyrazol-3-olate (CID 135996809) is aminoazanium;5-(6-nitro-1-oxidobenzotriazol-1-ium-2-yl)-1H-pyrazol-3-olate.
What is the SMILES notation for aminoazanium;5-(6-nitro-1-oxidobenzotriazol-1-ium-2-yl)-1H-pyrazol-3-olate?
The canonical SMILES for aminoazanium;5-(6-nitro-1-oxidobenzotriazol-1-ium-2-yl)-1H-pyrazol-3-olate is N[NH3+].O=[N+]([O-])c1ccc2nn(-c3cc([O-])n[nH]3)[n+]([O-])c2c1.
What is the InChIKey of aminoazanium;5-(6-nitro-1-oxidobenzotriazol-1-ium-2-yl)-1H-pyrazol-3-olate?
The InChIKey is DMLXVUJTBCJUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N6O4.H4N2/c16-9-4-8(10-11-9)13-12-6-2-1-5(15(18)19)3-7(6)14(13)17;1-2/h1-4H,(H2,10,11,16);1-2H2.
What are the key properties of aminoazanium;5-(6-nitro-1-oxidobenzotriazol-1-ium-2-yl)-1H-pyrazol-3-olate?
aminoazanium;5-(6-nitro-1-oxidobenzotriazol-1-ium-2-yl)-1H-pyrazol-3-olate has a molecular weight of 294.23 g/mol, XLogP of -2.53, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for aminoazanium;5-(6-nitro-1-oxidobenzotriazol-1-ium-2-yl)-1H-pyrazol-3-olate is sourced from PubChem (CID 135996809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).