[1,3-dihydroxy-2,2-bis(hydroxymethyl)-1,3-dinitrooxypropyl] nitrate

C5H9N3O13 — CID 137346158

IUPAC[1,3-dihydroxy-2,2-bis(hydroxymethyl)-1,3-dinitrooxypropyl] nitrate
SMILESO=[N+]([O-])OC(O)C(CO)(CO)C(O)(O[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C5H9N3O13/c9-1-4(2-10,3(11)19-6(13)14)5(12,20-7(15)16)21-8(17)18/h3,9-12H,1-2H2
InChIKeyDPEUSNBDOYQRJC-UHFFFAOYSA-N
MW319.14 g/mol
LogP-3.45
Rot. Bonds10

About [1,3-dihydroxy-2,2-bis(hydroxymethyl)-1,3-dinitrooxypropyl] nitrate

[1,3-dihydroxy-2,2-bis(hydroxymethyl)-1,3-dinitrooxypropyl] nitrate (PubChem CID 137346158) has the molecular formula C5H9N3O13 and a molecular weight of 319.14 g/mol. Its IUPAC name is [1,3-dihydroxy-2,2-bis(hydroxymethyl)-1,3-dinitrooxypropyl] nitrate.

Molecular Properties

Compound Name[1,3-dihydroxy-2,2-bis(hydroxymethyl)-1,3-dinitrooxypropyl] nitrate
PubChem CID137346158
Molecular FormulaC5H9N3O13
Molecular Weight319.14 g/mol
Exact Mass319.01
IUPAC Name[1,3-dihydroxy-2,2-bis(hydroxymethyl)-1,3-dinitrooxypropyl] nitrate
SMILESO=[N+]([O-])OC(O)C(CO)(CO)C(O)(O[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C5H9N3O13/c9-1-4(2-10,3(11)19-6(13)14)5(12,20-7(15)16)21-8(17)18/h3,9-12H,1-2H2
InChIKeyDPEUSNBDOYQRJC-UHFFFAOYSA-N
XLogP-3.45
TPSA238.03 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.14
LogP ≤ 5-3.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-dihydroxy-2,2-bis(hydroxymethyl)-1,3-dinitrooxypropyl] nitrate?
The IUPAC name of [1,3-dihydroxy-2,2-bis(hydroxymethyl)-1,3-dinitrooxypropyl] nitrate (CID 137346158) is [1,3-dihydroxy-2,2-bis(hydroxymethyl)-1,3-dinitrooxypropyl] nitrate.
What is the SMILES notation for [1,3-dihydroxy-2,2-bis(hydroxymethyl)-1,3-dinitrooxypropyl] nitrate?
The canonical SMILES for [1,3-dihydroxy-2,2-bis(hydroxymethyl)-1,3-dinitrooxypropyl] nitrate is O=[N+]([O-])OC(O)C(CO)(CO)C(O)(O[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of [1,3-dihydroxy-2,2-bis(hydroxymethyl)-1,3-dinitrooxypropyl] nitrate?
The InChIKey is DPEUSNBDOYQRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O13/c9-1-4(2-10,3(11)19-6(13)14)5(12,20-7(15)16)21-8(17)18/h3,9-12H,1-2H2.
What are the key properties of [1,3-dihydroxy-2,2-bis(hydroxymethyl)-1,3-dinitrooxypropyl] nitrate?
[1,3-dihydroxy-2,2-bis(hydroxymethyl)-1,3-dinitrooxypropyl] nitrate has a molecular weight of 319.14 g/mol, XLogP of -3.45, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dihydroxy-2,2-bis(hydroxymethyl)-1,3-dinitrooxypropyl] nitrate is sourced from PubChem (CID 137346158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).