1,3-dinitrooxypropan-2-yl nitrate;bis(nitric acid)

C3H7N5O15 — CID 157323164

IUPAC1,3-dinitrooxypropan-2-yl nitrate;bis(nitric acid)
SMILESO=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C3H5N3O9.2HNO3/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10;2*2-1(3)4/h3H,1-2H2;2*(H,2,3,4)
InChIKeyBEKGJRACTRWQJQ-UHFFFAOYSA-N
MW353.11 g/mol
LogP-1.72
Rot. Bonds8

About 1,3-dinitrooxypropan-2-yl nitrate;bis(nitric acid)

1,3-dinitrooxypropan-2-yl nitrate;bis(nitric acid) (PubChem CID 157323164) has the molecular formula C3H7N5O15 and a molecular weight of 353.11 g/mol. Its IUPAC name is 1,3-dinitrooxypropan-2-yl nitrate;bis(nitric acid).

Molecular Properties

Compound Name1,3-dinitrooxypropan-2-yl nitrate;bis(nitric acid)
PubChem CID157323164
Molecular FormulaC3H7N5O15
Molecular Weight353.11 g/mol
Exact Mass352.99
IUPAC Name1,3-dinitrooxypropan-2-yl nitrate;bis(nitric acid)
SMILESO=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C3H5N3O9.2HNO3/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10;2*2-1(3)4/h3H,1-2H2;2*(H,2,3,4)
InChIKeyBEKGJRACTRWQJQ-UHFFFAOYSA-N
XLogP-1.72
TPSA283.85 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.11
LogP ≤ 5-1.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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 1,3-dinitrooxypropan-2-yl nitrate;bis(nitric acid)?
The IUPAC name of 1,3-dinitrooxypropan-2-yl nitrate;bis(nitric acid) (CID 157323164) is 1,3-dinitrooxypropan-2-yl nitrate;bis(nitric acid).
What is the SMILES notation for 1,3-dinitrooxypropan-2-yl nitrate;bis(nitric acid)?
The canonical SMILES for 1,3-dinitrooxypropan-2-yl nitrate;bis(nitric acid) is O=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of 1,3-dinitrooxypropan-2-yl nitrate;bis(nitric acid)?
The InChIKey is BEKGJRACTRWQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N3O9.2HNO3/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10;2*2-1(3)4/h3H,1-2H2;2*(H,2,3,4).
What are the key properties of 1,3-dinitrooxypropan-2-yl nitrate;bis(nitric acid)?
1,3-dinitrooxypropan-2-yl nitrate;bis(nitric acid) has a molecular weight of 353.11 g/mol, XLogP of -1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitrooxypropan-2-yl nitrate;bis(nitric acid) is sourced from PubChem (CID 157323164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).