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

C5H9N3O12 — CID 15165156

IUPAC[3-hydroxy-2,2-bis(hydroxymethyl)-1,1-dinitrooxypropyl] nitrate
SMILESO=[N+]([O-])OC(O[N+](=O)[O-])(O[N+](=O)[O-])C(CO)(CO)CO
InChIInChI=1S/C5H9N3O12/c9-1-4(2-10,3-11)5(18-6(12)13,19-7(14)15)20-8(16)17/h9-11H,1-3H2
InChIKeyFHIRLPOUDZACRQ-UHFFFAOYSA-N
MW303.14 g/mol
LogP-2.77
Rot. Bonds10

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

[3-hydroxy-2,2-bis(hydroxymethyl)-1,1-dinitrooxypropyl] nitrate (PubChem CID 15165156) has the molecular formula C5H9N3O12 and a molecular weight of 303.14 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(hydroxymethyl)-1,1-dinitrooxypropyl] nitrate.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(hydroxymethyl)-1,1-dinitrooxypropyl] nitrate
PubChem CID15165156
Molecular FormulaC5H9N3O12
Molecular Weight303.14 g/mol
Exact Mass303.02
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)-1,1-dinitrooxypropyl] nitrate
SMILESO=[N+]([O-])OC(O[N+](=O)[O-])(O[N+](=O)[O-])C(CO)(CO)CO
InChIInChI=1S/C5H9N3O12/c9-1-4(2-10,3-11)5(18-6(12)13,19-7(14)15)20-8(16)17/h9-11H,1-3H2
InChIKeyFHIRLPOUDZACRQ-UHFFFAOYSA-N
XLogP-2.77
TPSA217.80 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.14
LogP ≤ 5-2.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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 [3-hydroxy-2,2-bis(hydroxymethyl)-1,1-dinitrooxypropyl] nitrate?
The IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)-1,1-dinitrooxypropyl] nitrate (CID 15165156) is [3-hydroxy-2,2-bis(hydroxymethyl)-1,1-dinitrooxypropyl] nitrate.
What is the SMILES notation for [3-hydroxy-2,2-bis(hydroxymethyl)-1,1-dinitrooxypropyl] nitrate?
The canonical SMILES for [3-hydroxy-2,2-bis(hydroxymethyl)-1,1-dinitrooxypropyl] nitrate is O=[N+]([O-])OC(O[N+](=O)[O-])(O[N+](=O)[O-])C(CO)(CO)CO.
What is the InChIKey of [3-hydroxy-2,2-bis(hydroxymethyl)-1,1-dinitrooxypropyl] nitrate?
The InChIKey is FHIRLPOUDZACRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O12/c9-1-4(2-10,3-11)5(18-6(12)13,19-7(14)15)20-8(16)17/h9-11H,1-3H2.
What are the key properties of [3-hydroxy-2,2-bis(hydroxymethyl)-1,1-dinitrooxypropyl] nitrate?
[3-hydroxy-2,2-bis(hydroxymethyl)-1,1-dinitrooxypropyl] nitrate has a molecular weight of 303.14 g/mol, XLogP of -2.77, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,2-bis(hydroxymethyl)-1,1-dinitrooxypropyl] nitrate is sourced from PubChem (CID 15165156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).