[2-(hydroxymethyl)-3-nitrosooxy-2-(nitrosooxymethyl)propyl] nitrite

C5H9N3O7 — CID 15788598

IUPAC[2-(hydroxymethyl)-3-nitrosooxy-2-(nitrosooxymethyl)propyl] nitrite
SMILESO=NOCC(CO)(CON=O)CON=O
InChIInChI=1S/C5H9N3O7/c9-1-5(2-13-6-10,3-14-7-11)4-15-8-12/h9H,1-4H2
InChIKeyUZBPQXYUCUXTEB-UHFFFAOYSA-N
MW223.14 g/mol
LogP0.06
Rot. Bonds10

About [2-(hydroxymethyl)-3-nitrosooxy-2-(nitrosooxymethyl)propyl] nitrite

[2-(hydroxymethyl)-3-nitrosooxy-2-(nitrosooxymethyl)propyl] nitrite (PubChem CID 15788598) has the molecular formula C5H9N3O7 and a molecular weight of 223.14 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-nitrosooxy-2-(nitrosooxymethyl)propyl] nitrite.

Molecular Properties

Compound Name[2-(hydroxymethyl)-3-nitrosooxy-2-(nitrosooxymethyl)propyl] nitrite
PubChem CID15788598
Molecular FormulaC5H9N3O7
Molecular Weight223.14 g/mol
Exact Mass223.04
IUPAC Name[2-(hydroxymethyl)-3-nitrosooxy-2-(nitrosooxymethyl)propyl] nitrite
SMILESO=NOCC(CO)(CON=O)CON=O
InChIInChI=1S/C5H9N3O7/c9-1-5(2-13-6-10,3-14-7-11)4-15-8-12/h9H,1-4H2
InChIKeyUZBPQXYUCUXTEB-UHFFFAOYSA-N
XLogP0.06
TPSA136.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.14
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-nitrosooxy-2-(nitrosooxymethyl)propyl] nitrite?
The IUPAC name of [2-(hydroxymethyl)-3-nitrosooxy-2-(nitrosooxymethyl)propyl] nitrite (CID 15788598) is [2-(hydroxymethyl)-3-nitrosooxy-2-(nitrosooxymethyl)propyl] nitrite.
What is the SMILES notation for [2-(hydroxymethyl)-3-nitrosooxy-2-(nitrosooxymethyl)propyl] nitrite?
The canonical SMILES for [2-(hydroxymethyl)-3-nitrosooxy-2-(nitrosooxymethyl)propyl] nitrite is O=NOCC(CO)(CON=O)CON=O.
What is the InChIKey of [2-(hydroxymethyl)-3-nitrosooxy-2-(nitrosooxymethyl)propyl] nitrite?
The InChIKey is UZBPQXYUCUXTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O7/c9-1-5(2-13-6-10,3-14-7-11)4-15-8-12/h9H,1-4H2.
What are the key properties of [2-(hydroxymethyl)-3-nitrosooxy-2-(nitrosooxymethyl)propyl] nitrite?
[2-(hydroxymethyl)-3-nitrosooxy-2-(nitrosooxymethyl)propyl] nitrite has a molecular weight of 223.14 g/mol, XLogP of 0.06, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-3-nitrosooxy-2-(nitrosooxymethyl)propyl] nitrite is sourced from PubChem (CID 15788598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).