1,3-dinitrooxypropan-2-yl nitrate;trihydrate

C3H11N3O12 — CID 139844907

IUPAC1,3-dinitrooxypropan-2-yl nitrate;trihydrate
SMILESO.O.O.O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C3H5N3O9.3H2O/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10;;;/h3H,1-2H2;3*1H2
InChIKeyDRINJNQQEKDWLM-UHFFFAOYSA-N
MW281.13 g/mol
LogP-3.49
Rot. Bonds8

About 1,3-dinitrooxypropan-2-yl nitrate;trihydrate

1,3-dinitrooxypropan-2-yl nitrate;trihydrate (PubChem CID 139844907) has the molecular formula C3H11N3O12 and a molecular weight of 281.13 g/mol. Its IUPAC name is 1,3-dinitrooxypropan-2-yl nitrate;trihydrate.

Molecular Properties

Compound Name1,3-dinitrooxypropan-2-yl nitrate;trihydrate
PubChem CID139844907
Molecular FormulaC3H11N3O12
Molecular Weight281.13 g/mol
Exact Mass281.03
IUPAC Name1,3-dinitrooxypropan-2-yl nitrate;trihydrate
SMILESO.O.O.O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C3H5N3O9.3H2O/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10;;;/h3H,1-2H2;3*1H2
InChIKeyDRINJNQQEKDWLM-UHFFFAOYSA-N
XLogP-3.49
TPSA251.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.13
LogP ≤ 5-3.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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;trihydrate?
The IUPAC name of 1,3-dinitrooxypropan-2-yl nitrate;trihydrate (CID 139844907) is 1,3-dinitrooxypropan-2-yl nitrate;trihydrate.
What is the SMILES notation for 1,3-dinitrooxypropan-2-yl nitrate;trihydrate?
The canonical SMILES for 1,3-dinitrooxypropan-2-yl nitrate;trihydrate is O.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;trihydrate?
The InChIKey is DRINJNQQEKDWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N3O9.3H2O/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10;;;/h3H,1-2H2;3*1H2.
What are the key properties of 1,3-dinitrooxypropan-2-yl nitrate;trihydrate?
1,3-dinitrooxypropan-2-yl nitrate;trihydrate has a molecular weight of 281.13 g/mol, XLogP of -3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitrooxypropan-2-yl nitrate;trihydrate is sourced from PubChem (CID 139844907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).