1,3-dinitrooxypropan-2-yl nitrate;[3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate

C8H13N7O21 — CID 161184820

IUPAC1,3-dinitrooxypropan-2-yl nitrate;[3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate
SMILESO=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-].O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C5H8N4O12.C3H5N3O9/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17;7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h1-4H2;3H,1-2H2
InChIKeyUSYIARIICVCKPH-UHFFFAOYSA-N
MW543.22 g/mol
LogP-2.21
Rot. Bonds20

About 1,3-dinitrooxypropan-2-yl nitrate;[3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate

1,3-dinitrooxypropan-2-yl nitrate;[3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate (PubChem CID 161184820) has the molecular formula C8H13N7O21 and a molecular weight of 543.22 g/mol. Its IUPAC name is 1,3-dinitrooxypropan-2-yl nitrate;[3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate.

Molecular Properties

Compound Name1,3-dinitrooxypropan-2-yl nitrate;[3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate
PubChem CID161184820
Molecular FormulaC8H13N7O21
Molecular Weight543.22 g/mol
Exact Mass543.02
IUPAC Name1,3-dinitrooxypropan-2-yl nitrate;[3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate
SMILESO=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-].O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C5H8N4O12.C3H5N3O9/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17;7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h1-4H2;3H,1-2H2
InChIKeyUSYIARIICVCKPH-UHFFFAOYSA-N
XLogP-2.21
TPSA366.59 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.22
LogP ≤ 5-2.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

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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Frequently Asked Questions

What is the IUPAC name of 1,3-dinitrooxypropan-2-yl nitrate;[3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate?
The IUPAC name of 1,3-dinitrooxypropan-2-yl nitrate;[3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate (CID 161184820) is 1,3-dinitrooxypropan-2-yl nitrate;[3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate.
What is the SMILES notation for 1,3-dinitrooxypropan-2-yl nitrate;[3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate?
The canonical SMILES for 1,3-dinitrooxypropan-2-yl nitrate;[3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate is O=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[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;[3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate?
The InChIKey is USYIARIICVCKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4O12.C3H5N3O9/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17;7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h1-4H2;3H,1-2H2.
What are the key properties of 1,3-dinitrooxypropan-2-yl nitrate;[3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate?
1,3-dinitrooxypropan-2-yl nitrate;[3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate has a molecular weight of 543.22 g/mol, XLogP of -2.21, 20 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitrooxypropan-2-yl nitrate;[3-nitrooxy-2,2-bis(nitrooxymethyl)propyl] nitrate is sourced from PubChem (CID 161184820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).