1,3-dinitrooxypropan-2-yl nitrate;propan-2-one

C6H11N3O10 — CID 163604435

IUPAC1,3-dinitrooxypropan-2-yl nitrate;propan-2-one
SMILESCC(C)=O.O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C3H5N3O9.C3H6O/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10;1-3(2)4/h3H,1-2H2;1-2H3
InChIKeyHANHTFFUUYNCLJ-UHFFFAOYSA-N
MW285.17 g/mol
LogP-0.42
Rot. Bonds8

About 1,3-dinitrooxypropan-2-yl nitrate;propan-2-one

1,3-dinitrooxypropan-2-yl nitrate;propan-2-one (PubChem CID 163604435) has the molecular formula C6H11N3O10 and a molecular weight of 285.17 g/mol. Its IUPAC name is 1,3-dinitrooxypropan-2-yl nitrate;propan-2-one.

Molecular Properties

Compound Name1,3-dinitrooxypropan-2-yl nitrate;propan-2-one
PubChem CID163604435
Molecular FormulaC6H11N3O10
Molecular Weight285.17 g/mol
Exact Mass285.04
IUPAC Name1,3-dinitrooxypropan-2-yl nitrate;propan-2-one
SMILESCC(C)=O.O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C3H5N3O9.C3H6O/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10;1-3(2)4/h3H,1-2H2;1-2H3
InChIKeyHANHTFFUUYNCLJ-UHFFFAOYSA-N
XLogP-0.42
TPSA174.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

bis(1,3-dinitrooxypropan-2-yl nitrate);ethanol
CID 174833415
[(2R)-1-(2-hydroxyethoxy)-3-nitrooxypropan-2-yl] nitrate
CID 59370633
1,3-dinitrooxypropan-2-yl nitrate;octanoic acid
CID 130366765
chloromethyl 2,3-dinitrooxypropyl carbonate
CID 53391848
(1-amino-3-nitrooxypropan-2-yl) nitrate;nitric acid
CID 44561661
[6-(methylamino)-1-nitrooxy-6-oxohexan-2-yl] nitrate
CID 145162030
2-acetyloxybenzoic acid;1,3-dinitrooxypropan-2-yl nitrate
CID 87410519
[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate
CID 5284553
[1-nitrooxy-3-(4-nitrophenoxy)propan-2-yl] nitrate
CID 54170607
[(5R)-5,6-dinitrooxyhexyl] ethyl carbonate
CID 123194109
[6-(ethylamino)-1-nitrooxyhexan-2-yl] nitrate
CID 53230735
[(2R)-4,4,7-trimethyl-1-nitrooxyoctan-2-yl] nitrate
CID 58209307

Frequently Asked Questions

What is the IUPAC name of 1,3-dinitrooxypropan-2-yl nitrate;propan-2-one?
The IUPAC name of 1,3-dinitrooxypropan-2-yl nitrate;propan-2-one (CID 163604435) is 1,3-dinitrooxypropan-2-yl nitrate;propan-2-one.
What is the SMILES notation for 1,3-dinitrooxypropan-2-yl nitrate;propan-2-one?
The canonical SMILES for 1,3-dinitrooxypropan-2-yl nitrate;propan-2-one is CC(C)=O.O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of 1,3-dinitrooxypropan-2-yl nitrate;propan-2-one?
The InChIKey is HANHTFFUUYNCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N3O9.C3H6O/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10;1-3(2)4/h3H,1-2H2;1-2H3.
What are the key properties of 1,3-dinitrooxypropan-2-yl nitrate;propan-2-one?
1,3-dinitrooxypropan-2-yl nitrate;propan-2-one has a molecular weight of 285.17 g/mol, XLogP of -0.42, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitrooxypropan-2-yl nitrate;propan-2-one is sourced from PubChem (CID 163604435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).