bis(1,3-dinitrooxypropan-2-yl nitrate);ethanol

C8H16N6O19 — CID 174833415

IUPACbis(1,3-dinitrooxypropan-2-yl nitrate);ethanol
SMILESCCO.O=[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.C2H6O/c2*7-4(8)13-1-3(15-6(11)12)2-14-5(9)10;1-2-3/h2*3H,1-2H2;3H,2H2,1H3
InChIKeyAPFNIJNZHHNSDL-UHFFFAOYSA-N
MW500.24 g/mol
LogP-2.04
Rot. Bonds16

About bis(1,3-dinitrooxypropan-2-yl nitrate);ethanol

bis(1,3-dinitrooxypropan-2-yl nitrate);ethanol (PubChem CID 174833415) has the molecular formula C8H16N6O19 and a molecular weight of 500.24 g/mol. Its IUPAC name is bis(1,3-dinitrooxypropan-2-yl nitrate);ethanol.

Molecular Properties

Compound Namebis(1,3-dinitrooxypropan-2-yl nitrate);ethanol
PubChem CID174833415
Molecular FormulaC8H16N6O19
Molecular Weight500.24 g/mol
Exact Mass500.05
IUPAC Namebis(1,3-dinitrooxypropan-2-yl nitrate);ethanol
SMILESCCO.O=[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.C2H6O/c2*7-4(8)13-1-3(15-6(11)12)2-14-5(9)10;1-2-3/h2*3H,1-2H2;3H,2H2,1H3
InChIKeyAPFNIJNZHHNSDL-UHFFFAOYSA-N
XLogP-2.04
TPSA334.45 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.24
LogP ≤ 5-2.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

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

1,3-dinitrooxypropan-2-yl nitrate;propan-2-one
CID 163604435
[(2R)-1-(2-hydroxyethoxy)-3-nitrooxypropan-2-yl] nitrate
CID 59370633
1,3-dinitrooxypropan-2-yl nitrate;octanoic acid
CID 130366765
(1-amino-3-nitrooxypropan-2-yl) nitrate;nitric acid
CID 44561661
[6-(ethylamino)-1-nitrooxyhexan-2-yl] nitrate
CID 53230735
chloromethyl 2,3-dinitrooxypropyl carbonate
CID 53391848
[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate
CID 5284553
[1-nitrooxy-3-(4-nitrophenoxy)propan-2-yl] nitrate
CID 54170607
methane;pentan-3-yl nitrate;propyl nitrate
CID 158381484
[(5R)-5,6-dinitrooxyhexyl] ethyl carbonate
CID 123194109
2-acetyloxybenzoic acid;1,3-dinitrooxypropan-2-yl nitrate
CID 87410519
[(2R)-4,4,7-trimethyl-1-nitrooxyoctan-2-yl] nitrate
CID 58209307

Frequently Asked Questions

What is the IUPAC name of bis(1,3-dinitrooxypropan-2-yl nitrate);ethanol?
The IUPAC name of bis(1,3-dinitrooxypropan-2-yl nitrate);ethanol (CID 174833415) is bis(1,3-dinitrooxypropan-2-yl nitrate);ethanol.
What is the SMILES notation for bis(1,3-dinitrooxypropan-2-yl nitrate);ethanol?
The canonical SMILES for bis(1,3-dinitrooxypropan-2-yl nitrate);ethanol is CCO.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 bis(1,3-dinitrooxypropan-2-yl nitrate);ethanol?
The InChIKey is APFNIJNZHHNSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H5N3O9.C2H6O/c2*7-4(8)13-1-3(15-6(11)12)2-14-5(9)10;1-2-3/h2*3H,1-2H2;3H,2H2,1H3.
What are the key properties of bis(1,3-dinitrooxypropan-2-yl nitrate);ethanol?
bis(1,3-dinitrooxypropan-2-yl nitrate);ethanol has a molecular weight of 500.24 g/mol, XLogP of -2.04, 16 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-dinitrooxypropan-2-yl nitrate);ethanol is sourced from PubChem (CID 174833415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).