ethene;tris(nitric acid);propane-1,2,3-triol

C7H19N3O12 — CID 173206500

IUPACethene;tris(nitric acid);propane-1,2,3-triol
SMILESC=C.C=C.O=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])O.OCC(O)CO
InChIInChI=1S/C3H8O3.2C2H4.3HNO3/c4-1-3(6)2-5;2*1-2;3*2-1(3)4/h3-6H,1-2H2;2*1-2H2;3*(H,2,3,4)
InChIKeyRQTVDBJZAPRZPS-UHFFFAOYSA-N
MW337.24 g/mol
LogP-1.11
Rot. Bonds2

About ethene;tris(nitric acid);propane-1,2,3-triol

ethene;tris(nitric acid);propane-1,2,3-triol (PubChem CID 173206500) has the molecular formula C7H19N3O12 and a molecular weight of 337.24 g/mol. Its IUPAC name is ethene;tris(nitric acid);propane-1,2,3-triol.

Molecular Properties

Compound Nameethene;tris(nitric acid);propane-1,2,3-triol
PubChem CID173206500
Molecular FormulaC7H19N3O12
Molecular Weight337.24 g/mol
Exact Mass337.10
IUPAC Nameethene;tris(nitric acid);propane-1,2,3-triol
SMILESC=C.C=C.O=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])O.OCC(O)CO
InChIInChI=1S/C3H8O3.2C2H4.3HNO3/c4-1-3(6)2-5;2*1-2;3*2-1(3)4/h3-6H,1-2H2;2*1-2H2;3*(H,2,3,4)
InChIKeyRQTVDBJZAPRZPS-UHFFFAOYSA-N
XLogP-1.11
TPSA250.80 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.24
LogP ≤ 5-1.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 ethene;tris(nitric acid);propane-1,2,3-triol?
The IUPAC name of ethene;tris(nitric acid);propane-1,2,3-triol (CID 173206500) is ethene;tris(nitric acid);propane-1,2,3-triol.
What is the SMILES notation for ethene;tris(nitric acid);propane-1,2,3-triol?
The canonical SMILES for ethene;tris(nitric acid);propane-1,2,3-triol is C=C.C=C.O=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])O.OCC(O)CO.
What is the InChIKey of ethene;tris(nitric acid);propane-1,2,3-triol?
The InChIKey is RQTVDBJZAPRZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O3.2C2H4.3HNO3/c4-1-3(6)2-5;2*1-2;3*2-1(3)4/h3-6H,1-2H2;2*1-2H2;3*(H,2,3,4).
What are the key properties of ethene;tris(nitric acid);propane-1,2,3-triol?
ethene;tris(nitric acid);propane-1,2,3-triol has a molecular weight of 337.24 g/mol, XLogP of -1.11, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;tris(nitric acid);propane-1,2,3-triol is sourced from PubChem (CID 173206500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).