3,3,3-trinitropropylazanium nitrate

C3H7N5O9 — CID 139169656

IUPAC3,3,3-trinitropropylazanium nitrate
SMILESO=[N+]([O-])[O-].[NH3+]CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C3H6N4O6.NO3/c4-2-1-3(5(8)9,6(10)11)7(12)13;2-1(3)4/h1-2,4H2;/q;-1/p+1
InChIKeyWTBPYGFWNHBSHL-UHFFFAOYSA-O
MW257.12 g/mol
LogP-2.14
Rot. Bonds5

About 3,3,3-trinitropropylazanium nitrate

3,3,3-trinitropropylazanium nitrate (PubChem CID 139169656) has the molecular formula C3H7N5O9 and a molecular weight of 257.12 g/mol. Its IUPAC name is 3,3,3-trinitropropylazanium nitrate.

Molecular Properties

Compound Name3,3,3-trinitropropylazanium nitrate
PubChem CID139169656
Molecular FormulaC3H7N5O9
Molecular Weight257.12 g/mol
Exact Mass257.02
IUPAC Name3,3,3-trinitropropylazanium nitrate
SMILESO=[N+]([O-])[O-].[NH3+]CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C3H6N4O6.NO3/c4-2-1-3(5(8)9,6(10)11)7(12)13;2-1(3)4/h1-2,4H2;/q;-1/p+1
InChIKeyWTBPYGFWNHBSHL-UHFFFAOYSA-O
XLogP-2.14
TPSA223.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.12
LogP ≤ 5-2.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 3,3,3-trinitropropylazanium nitrate?
The IUPAC name of 3,3,3-trinitropropylazanium nitrate (CID 139169656) is 3,3,3-trinitropropylazanium nitrate.
What is the SMILES notation for 3,3,3-trinitropropylazanium nitrate?
The canonical SMILES for 3,3,3-trinitropropylazanium nitrate is O=[N+]([O-])[O-].[NH3+]CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 3,3,3-trinitropropylazanium nitrate?
The InChIKey is WTBPYGFWNHBSHL-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H6N4O6.NO3/c4-2-1-3(5(8)9,6(10)11)7(12)13;2-1(3)4/h1-2,4H2;/q;-1/p+1.
What are the key properties of 3,3,3-trinitropropylazanium nitrate?
3,3,3-trinitropropylazanium nitrate has a molecular weight of 257.12 g/mol, XLogP of -2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trinitropropylazanium nitrate is sourced from PubChem (CID 139169656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).