1,3-dinitrooxypropan-2-yl nitrate

C6H10N6O18 — CID 87176347

IUPAC1,3-dinitrooxypropan-2-yl nitrate
SMILESO=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-].O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/2C3H5N3O9/c2*7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h2*3H,1-2H2
InChIKeyPGHBYDVOOPRPQW-UHFFFAOYSA-N
MW454.17 g/mol
LogP-2.04
Rot. Bonds16

About 1,3-dinitrooxypropan-2-yl nitrate

1,3-dinitrooxypropan-2-yl nitrate (PubChem CID 87176347) has the molecular formula C6H10N6O18 and a molecular weight of 454.17 g/mol. Its IUPAC name is 1,3-dinitrooxypropan-2-yl nitrate.

Molecular Properties

Compound Name1,3-dinitrooxypropan-2-yl nitrate
PubChem CID87176347
Molecular FormulaC6H10N6O18
Molecular Weight454.17 g/mol
Exact Mass454.01
IUPAC Name1,3-dinitrooxypropan-2-yl nitrate
SMILESO=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-].O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/2C3H5N3O9/c2*7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h2*3H,1-2H2
InChIKeyPGHBYDVOOPRPQW-UHFFFAOYSA-N
XLogP-2.04
TPSA314.22 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.17
LogP ≤ 5-2.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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?
The IUPAC name of 1,3-dinitrooxypropan-2-yl nitrate (CID 87176347) is 1,3-dinitrooxypropan-2-yl nitrate.
What is the SMILES notation for 1,3-dinitrooxypropan-2-yl nitrate?
The canonical SMILES for 1,3-dinitrooxypropan-2-yl nitrate is O=[N+]([O-])OCC(CO[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?
The InChIKey is PGHBYDVOOPRPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H5N3O9/c2*7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h2*3H,1-2H2.
What are the key properties of 1,3-dinitrooxypropan-2-yl nitrate?
1,3-dinitrooxypropan-2-yl nitrate has a molecular weight of 454.17 g/mol, XLogP of -2.04, 16 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitrooxypropan-2-yl nitrate is sourced from PubChem (CID 87176347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).