tris(nitric acid);propane-1,1,1-triol

C3H11N3O12 — CID 173173242

IUPACtris(nitric acid);propane-1,1,1-triol
SMILESCCC(O)(O)O.O=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])O
InChIInChI=1S/C3H8O3.3HNO3/c1-2-3(4,5)6;3*2-1(3)4/h4-6H,2H2,1H3;3*(H,2,3,4)
InChIKeyWXBWWLSYCZJEQI-UHFFFAOYSA-N
MW281.13 g/mol
LogP-2.02
Rot. Bonds1

About tris(nitric acid);propane-1,1,1-triol

tris(nitric acid);propane-1,1,1-triol (PubChem CID 173173242) has the molecular formula C3H11N3O12 and a molecular weight of 281.13 g/mol. Its IUPAC name is tris(nitric acid);propane-1,1,1-triol.

Molecular Properties

Compound Nametris(nitric acid);propane-1,1,1-triol
PubChem CID173173242
Molecular FormulaC3H11N3O12
Molecular Weight281.13 g/mol
Exact Mass281.03
IUPAC Nametris(nitric acid);propane-1,1,1-triol
SMILESCCC(O)(O)O.O=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])O
InChIInChI=1S/C3H8O3.3HNO3/c1-2-3(4,5)6;3*2-1(3)4/h4-6H,2H2,1H3;3*(H,2,3,4)
InChIKeyWXBWWLSYCZJEQI-UHFFFAOYSA-N
XLogP-2.02
TPSA250.80 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.13
LogP ≤ 5-2.02
H-Bond Donors ≤ 56
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tris(nitric acid);propane-1,1,1-triol?
The IUPAC name of tris(nitric acid);propane-1,1,1-triol (CID 173173242) is tris(nitric acid);propane-1,1,1-triol.
What is the SMILES notation for tris(nitric acid);propane-1,1,1-triol?
The canonical SMILES for tris(nitric acid);propane-1,1,1-triol is CCC(O)(O)O.O=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])O.
What is the InChIKey of tris(nitric acid);propane-1,1,1-triol?
The InChIKey is WXBWWLSYCZJEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O3.3HNO3/c1-2-3(4,5)6;3*2-1(3)4/h4-6H,2H2,1H3;3*(H,2,3,4).
What are the key properties of tris(nitric acid);propane-1,1,1-triol?
tris(nitric acid);propane-1,1,1-triol has a molecular weight of 281.13 g/mol, XLogP of -2.02, 1 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(nitric acid);propane-1,1,1-triol is sourced from PubChem (CID 173173242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).