1,3-dinitrooxypropan-2-yl nitrate

C3H5N3O9 — CID 4510

💊View drug profile → glyceryl trinitrate
IUPAC1,3-dinitrooxypropan-2-yl nitrate
SMILESO=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2
InChIKeySNIOPGDIGTZGOP-UHFFFAOYSA-N
MW227.08 g/mol
LogP-1.02
Rot. Bonds8

About 1,3-dinitrooxypropan-2-yl nitrate

1,3-dinitrooxypropan-2-yl nitrate (PubChem CID 4510) has the molecular formula C3H5N3O9 and a molecular weight of 227.08 g/mol. Its IUPAC name is 1,3-dinitrooxypropan-2-yl nitrate.

Molecular Properties

Compound Name1,3-dinitrooxypropan-2-yl nitrate
PubChem CID4510
Molecular FormulaC3H5N3O9
Molecular Weight227.08 g/mol
Exact Mass227.00
IUPAC Name1,3-dinitrooxypropan-2-yl nitrate
SMILESO=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2
InChIKeySNIOPGDIGTZGOP-UHFFFAOYSA-N
XLogP-1.02
TPSA157.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.08
LogP ≤ 5-1.02
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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Related Compounds

Propylene glycol dinitrate
CID 22933
Erythrityl Tetranitrate
CID 5284553
1,2,4-Butanetriol, 1,2,4-trinitrate
CID 522216
Tetranitrin
CID 23723
Nitroglycerin mixed with ethylene glycol, dinitrate (1:1)
CID 40817
Butane-1,2,3-triyl trinitrate
CID 55196
Nitrous acid, 1,2,3-propanetriyl ester
CID 15788595
Water nitroglycerin
CID 129734959
(s)-1,2,4-Butanetriol trinitrate
CID 98466516
[(2S)-1-nitrooxypropan-2-yl] nitrate
CID 21075956
hydroxy-[(2S)-1-[hydroxy(oxo)azaniumyl]oxy-3-nitrooxypropan-2-yl]oxy-oxoazanium
CID 59157469
[(2R)-1-nitrooxypropan-2-yl] nitrate
CID 76967170

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 4510) 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-].
What is the InChIKey of 1,3-dinitrooxypropan-2-yl nitrate?
The InChIKey is SNIOPGDIGTZGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,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 227.08 g/mol, XLogP of -1.02, 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 is sourced from PubChem (CID 4510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).