1,4-dinitrooxybutan-2-yl nitrate;1,3-dinitrooxypropan-2-yl nitrate

C7H12N6O18 — CID 175111172

IUPAC1,4-dinitrooxybutan-2-yl nitrate;1,3-dinitrooxypropan-2-yl nitrate
SMILESO=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-].O=[N+]([O-])OCCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C4H7N3O9.C3H5N3O9/c8-5(9)14-2-1-4(16-7(12)13)3-15-6(10)11;7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h4H,1-3H2;3H,1-2H2
InChIKeyJBJLYPJQSXZPMR-UHFFFAOYSA-N
MW468.20 g/mol
LogP-1.65
Rot. Bonds17

About 1,4-dinitrooxybutan-2-yl nitrate;1,3-dinitrooxypropan-2-yl nitrate

1,4-dinitrooxybutan-2-yl nitrate;1,3-dinitrooxypropan-2-yl nitrate (PubChem CID 175111172) has the molecular formula C7H12N6O18 and a molecular weight of 468.20 g/mol. Its IUPAC name is 1,4-dinitrooxybutan-2-yl nitrate;1,3-dinitrooxypropan-2-yl nitrate.

Molecular Properties

Compound Name1,4-dinitrooxybutan-2-yl nitrate;1,3-dinitrooxypropan-2-yl nitrate
PubChem CID175111172
Molecular FormulaC7H12N6O18
Molecular Weight468.20 g/mol
Exact Mass468.02
IUPAC Name1,4-dinitrooxybutan-2-yl nitrate;1,3-dinitrooxypropan-2-yl nitrate
SMILESO=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-].O=[N+]([O-])OCCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C4H7N3O9.C3H5N3O9/c8-5(9)14-2-1-4(16-7(12)13)3-15-6(10)11;7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h4H,1-3H2;3H,1-2H2
InChIKeyJBJLYPJQSXZPMR-UHFFFAOYSA-N
XLogP-1.65
TPSA314.22 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.20
LogP ≤ 5-1.65
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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Related Compounds

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
CID 87295555
CID 87295555
(s)-1,2,4-Butanetriol trinitrate
CID 98466516
Butane-1,2,3,4-tetrol;tetrakis(nitric acid)
CID 85914352
CID 87176347
CID 87176347
[(2R,3R)-1,3,4-trinitrooxybutan-2-yl] nitrate
CID 92328086
[(2S,3R)-2,4-dinitrooxy-3-[oxo-[(2R,3S)-1,3,4-trinitrooxybutan-2-yl]oxyazaniumyl]oxybutoxy]-hydroxy-oxoazanium
CID 117930017
1-Nitrooxybutan-2-yl nitrate;2-nitrooxyethyl nitrate
CID 160304597
1,3-Dinitrooxypropan-2-yl nitrate;tris(nitric acid)
CID 161783964

Frequently Asked Questions

What is the IUPAC name of 1,4-dinitrooxybutan-2-yl nitrate;1,3-dinitrooxypropan-2-yl nitrate?
The IUPAC name of 1,4-dinitrooxybutan-2-yl nitrate;1,3-dinitrooxypropan-2-yl nitrate (CID 175111172) is 1,4-dinitrooxybutan-2-yl nitrate;1,3-dinitrooxypropan-2-yl nitrate.
What is the SMILES notation for 1,4-dinitrooxybutan-2-yl nitrate;1,3-dinitrooxypropan-2-yl nitrate?
The canonical SMILES for 1,4-dinitrooxybutan-2-yl nitrate;1,3-dinitrooxypropan-2-yl nitrate is O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-].O=[N+]([O-])OCCC(CO[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of 1,4-dinitrooxybutan-2-yl nitrate;1,3-dinitrooxypropan-2-yl nitrate?
The InChIKey is JBJLYPJQSXZPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3O9.C3H5N3O9/c8-5(9)14-2-1-4(16-7(12)13)3-15-6(10)11;7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h4H,1-3H2;3H,1-2H2.
What are the key properties of 1,4-dinitrooxybutan-2-yl nitrate;1,3-dinitrooxypropan-2-yl nitrate?
1,4-dinitrooxybutan-2-yl nitrate;1,3-dinitrooxypropan-2-yl nitrate has a molecular weight of 468.20 g/mol, XLogP of -1.65, 17 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dinitrooxybutan-2-yl nitrate;1,3-dinitrooxypropan-2-yl nitrate is sourced from PubChem (CID 175111172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).