azanium butyl(nitro)azanide

C4H13N3O2 — CID 134897220

IUPACazanium butyl(nitro)azanide
SMILESCCCC[N-][N+](=O)[O-].[NH4+]
InChIInChI=1S/C4H9N2O2.H3N/c1-2-3-4-5-6(7)8;/h2-4H2,1H3;1H3/q-1;/p+1
InChIKeyJWEPYWRUTVXQSY-UHFFFAOYSA-O
MW135.17 g/mol
LogP1.73
Rot. Bonds4

About azanium butyl(nitro)azanide

azanium butyl(nitro)azanide (PubChem CID 134897220) has the molecular formula C4H13N3O2 and a molecular weight of 135.17 g/mol. Its IUPAC name is azanium butyl(nitro)azanide.

Molecular Properties

Compound Nameazanium butyl(nitro)azanide
PubChem CID134897220
Molecular FormulaC4H13N3O2
Molecular Weight135.17 g/mol
Exact Mass135.10
IUPAC Nameazanium butyl(nitro)azanide
SMILESCCCC[N-][N+](=O)[O-].[NH4+]
InChIInChI=1S/C4H9N2O2.H3N/c1-2-3-4-5-6(7)8;/h2-4H2,1H3;1H3/q-1;/p+1
InChIKeyJWEPYWRUTVXQSY-UHFFFAOYSA-O
XLogP1.73
TPSA93.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 azanium butyl(nitro)azanide?
The IUPAC name of azanium butyl(nitro)azanide (CID 134897220) is azanium butyl(nitro)azanide.
What is the SMILES notation for azanium butyl(nitro)azanide?
The canonical SMILES for azanium butyl(nitro)azanide is CCCC[N-][N+](=O)[O-].[NH4+].
What is the InChIKey of azanium butyl(nitro)azanide?
The InChIKey is JWEPYWRUTVXQSY-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H9N2O2.H3N/c1-2-3-4-5-6(7)8;/h2-4H2,1H3;1H3/q-1;/p+1.
What are the key properties of azanium butyl(nitro)azanide?
azanium butyl(nitro)azanide has a molecular weight of 135.17 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azanium butyl(nitro)azanide is sourced from PubChem (CID 134897220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).