3,3,3-trinitropropylazanium;chloride;hydrate

C3H9ClN4O7 — CID 139169655

IUPAC3,3,3-trinitropropylazanium;chloride;hydrate
SMILESO.[Cl-].[NH3+]CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C3H6N4O6.ClH.H2O/c4-2-1-3(5(8)9,6(10)11)7(12)13;;/h1-2,4H2;1H;1H2
InChIKeyUSOGRBIOGNUDQE-UHFFFAOYSA-N
MW248.58 g/mol
LogP-5.72
Rot. Bonds5

About 3,3,3-trinitropropylazanium;chloride;hydrate

3,3,3-trinitropropylazanium;chloride;hydrate (PubChem CID 139169655) has the molecular formula C3H9ClN4O7 and a molecular weight of 248.58 g/mol. Its IUPAC name is 3,3,3-trinitropropylazanium;chloride;hydrate.

Molecular Properties

Compound Name3,3,3-trinitropropylazanium;chloride;hydrate
PubChem CID139169655
Molecular FormulaC3H9ClN4O7
Molecular Weight248.58 g/mol
Exact Mass248.02
IUPAC Name3,3,3-trinitropropylazanium;chloride;hydrate
SMILESO.[Cl-].[NH3+]CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C3H6N4O6.ClH.H2O/c4-2-1-3(5(8)9,6(10)11)7(12)13;;/h1-2,4H2;1H;1H2
InChIKeyUSOGRBIOGNUDQE-UHFFFAOYSA-N
XLogP-5.72
TPSA188.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.58
LogP ≤ 5-5.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 3,3,3-trinitropropylazanium;chloride;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trinitropropylazanium;chloride;hydrate?
The IUPAC name of 3,3,3-trinitropropylazanium;chloride;hydrate (CID 139169655) is 3,3,3-trinitropropylazanium;chloride;hydrate.
What is the SMILES notation for 3,3,3-trinitropropylazanium;chloride;hydrate?
The canonical SMILES for 3,3,3-trinitropropylazanium;chloride;hydrate is O.[Cl-].[NH3+]CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 3,3,3-trinitropropylazanium;chloride;hydrate?
The InChIKey is USOGRBIOGNUDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N4O6.ClH.H2O/c4-2-1-3(5(8)9,6(10)11)7(12)13;;/h1-2,4H2;1H;1H2.
What are the key properties of 3,3,3-trinitropropylazanium;chloride;hydrate?
3,3,3-trinitropropylazanium;chloride;hydrate has a molecular weight of 248.58 g/mol, XLogP of -5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trinitropropylazanium;chloride;hydrate is sourced from PubChem (CID 139169655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).