1,3-dinitrooxypropan-2-yl nitrate;nitric acid

C3H6N4O12 — CID 88921613

IUPAC1,3-dinitrooxypropan-2-yl nitrate;nitric acid
SMILESO=[N+]([O-])O.O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C3H5N3O9.HNO3/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10;2-1(3)4/h3H,1-2H2;(H,2,3,4)
InChIKeyCCXGETLCANRFGD-UHFFFAOYSA-N
MW290.10 g/mol
LogP-1.37
Rot. Bonds8

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

1,3-dinitrooxypropan-2-yl nitrate;nitric acid (PubChem CID 88921613) has the molecular formula C3H6N4O12 and a molecular weight of 290.10 g/mol. Its IUPAC name is 1,3-dinitrooxypropan-2-yl nitrate;nitric acid.

Molecular Properties

Compound Name1,3-dinitrooxypropan-2-yl nitrate;nitric acid
PubChem CID88921613
Molecular FormulaC3H6N4O12
Molecular Weight290.10 g/mol
Exact Mass290.00
IUPAC Name1,3-dinitrooxypropan-2-yl nitrate;nitric acid
SMILESO=[N+]([O-])O.O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C3H5N3O9.HNO3/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10;2-1(3)4/h3H,1-2H2;(H,2,3,4)
InChIKeyCCXGETLCANRFGD-UHFFFAOYSA-N
XLogP-1.37
TPSA220.48 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.10
LogP ≤ 5-1.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,3-dinitrooxypropan-2-yl nitrate;nitric acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Nitroglycerin
CID 4510
Erythrityl Tetranitrate
CID 5284553
Tetranitrin
CID 23723
Nitroglycerin mixed with ethylene glycol, dinitrate (1:1)
CID 40817
Nitrous acid, 1,2,3-propanetriyl ester
CID 15788595
Water nitroglycerin
CID 129734959
hydroxy-[(2S)-1-[hydroxy(oxo)azaniumyl]oxy-3-nitrooxypropan-2-yl]oxy-oxoazanium
CID 59157469
1,2,3-Tris[(dihydroxyamino)oxy]propane
CID 87171327
CID 87176347
CID 87176347
CID 87550429
CID 87550429
(1-Hydroxy-3-nitrooxypropan-2-yl) nitrate;nitro nitrate
CID 88172406
Sodium 1,3-dinitrooxypropan-2-yl nitrate
CID 88195514

Frequently Asked Questions

What is the IUPAC name of 1,3-dinitrooxypropan-2-yl nitrate;nitric acid?
The IUPAC name of 1,3-dinitrooxypropan-2-yl nitrate;nitric acid (CID 88921613) is 1,3-dinitrooxypropan-2-yl nitrate;nitric acid.
What is the SMILES notation for 1,3-dinitrooxypropan-2-yl nitrate;nitric acid?
The canonical SMILES for 1,3-dinitrooxypropan-2-yl nitrate;nitric acid is 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;nitric acid?
The InChIKey is CCXGETLCANRFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N3O9.HNO3/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10;2-1(3)4/h3H,1-2H2;(H,2,3,4).
What are the key properties of 1,3-dinitrooxypropan-2-yl nitrate;nitric acid?
1,3-dinitrooxypropan-2-yl nitrate;nitric acid has a molecular weight of 290.10 g/mol, XLogP of -1.37, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitrooxypropan-2-yl nitrate;nitric acid is sourced from PubChem (CID 88921613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).