[2,2-bis(hydroxymethyl)-3-nitrosooxypropyl] nitrite

C5H10N2O6 — CID 15788597

IUPAC[2,2-bis(hydroxymethyl)-3-nitrosooxypropyl] nitrite
SMILESO=NOCC(CO)(CO)CON=O
InChIInChI=1S/C5H10N2O6/c8-1-5(2-9,3-12-6-10)4-13-7-11/h8-9H,1-4H2
InChIKeyVZDBOZLBDJMTFF-UHFFFAOYSA-N
MW194.14 g/mol
LogP-0.65
Rot. Bonds8

About [2,2-bis(hydroxymethyl)-3-nitrosooxypropyl] nitrite

[2,2-bis(hydroxymethyl)-3-nitrosooxypropyl] nitrite (PubChem CID 15788597) has the molecular formula C5H10N2O6 and a molecular weight of 194.14 g/mol. Its IUPAC name is [2,2-bis(hydroxymethyl)-3-nitrosooxypropyl] nitrite.

Molecular Properties

Compound Name[2,2-bis(hydroxymethyl)-3-nitrosooxypropyl] nitrite
PubChem CID15788597
Molecular FormulaC5H10N2O6
Molecular Weight194.14 g/mol
Exact Mass194.05
IUPAC Name[2,2-bis(hydroxymethyl)-3-nitrosooxypropyl] nitrite
SMILESO=NOCC(CO)(CO)CON=O
InChIInChI=1S/C5H10N2O6/c8-1-5(2-9,3-12-6-10)4-13-7-11/h8-9H,1-4H2
InChIKeyVZDBOZLBDJMTFF-UHFFFAOYSA-N
XLogP-0.65
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.14
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 [2,2-bis(hydroxymethyl)-3-nitrosooxypropyl] nitrite?
The IUPAC name of [2,2-bis(hydroxymethyl)-3-nitrosooxypropyl] nitrite (CID 15788597) is [2,2-bis(hydroxymethyl)-3-nitrosooxypropyl] nitrite.
What is the SMILES notation for [2,2-bis(hydroxymethyl)-3-nitrosooxypropyl] nitrite?
The canonical SMILES for [2,2-bis(hydroxymethyl)-3-nitrosooxypropyl] nitrite is O=NOCC(CO)(CO)CON=O.
What is the InChIKey of [2,2-bis(hydroxymethyl)-3-nitrosooxypropyl] nitrite?
The InChIKey is VZDBOZLBDJMTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O6/c8-1-5(2-9,3-12-6-10)4-13-7-11/h8-9H,1-4H2.
What are the key properties of [2,2-bis(hydroxymethyl)-3-nitrosooxypropyl] nitrite?
[2,2-bis(hydroxymethyl)-3-nitrosooxypropyl] nitrite has a molecular weight of 194.14 g/mol, XLogP of -0.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(hydroxymethyl)-3-nitrosooxypropyl] nitrite is sourced from PubChem (CID 15788597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).