1,3-dinitrosooxypropan-2-yl nitrite

C3H5N3O6 — CID 15788595

IUPAC1,3-dinitrosooxypropan-2-yl nitrite
SMILESO=NOCC(CON=O)ON=O
InChIInChI=1S/C3H5N3O6/c7-4-10-1-3(12-6-9)2-11-5-8/h3H,1-2H2
InChIKeyIVYOVCFCGLUEHA-UHFFFAOYSA-N
MW179.09 g/mol
LogP0.45
Rot. Bonds8

About 1,3-dinitrosooxypropan-2-yl nitrite

1,3-dinitrosooxypropan-2-yl nitrite (PubChem CID 15788595) has the molecular formula C3H5N3O6 and a molecular weight of 179.09 g/mol. Its IUPAC name is 1,3-dinitrosooxypropan-2-yl nitrite.

Molecular Properties

Compound Name1,3-dinitrosooxypropan-2-yl nitrite
PubChem CID15788595
Molecular FormulaC3H5N3O6
Molecular Weight179.09 g/mol
Exact Mass179.02
IUPAC Name1,3-dinitrosooxypropan-2-yl nitrite
SMILESO=NOCC(CON=O)ON=O
InChIInChI=1S/C3H5N3O6/c7-4-10-1-3(12-6-9)2-11-5-8/h3H,1-2H2
InChIKeyIVYOVCFCGLUEHA-UHFFFAOYSA-N
XLogP0.45
TPSA115.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.09
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 1,3-dinitrosooxypropan-2-yl nitrite?
The IUPAC name of 1,3-dinitrosooxypropan-2-yl nitrite (CID 15788595) is 1,3-dinitrosooxypropan-2-yl nitrite.
What is the SMILES notation for 1,3-dinitrosooxypropan-2-yl nitrite?
The canonical SMILES for 1,3-dinitrosooxypropan-2-yl nitrite is O=NOCC(CON=O)ON=O.
What is the InChIKey of 1,3-dinitrosooxypropan-2-yl nitrite?
The InChIKey is IVYOVCFCGLUEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N3O6/c7-4-10-1-3(12-6-9)2-11-5-8/h3H,1-2H2.
What are the key properties of 1,3-dinitrosooxypropan-2-yl nitrite?
1,3-dinitrosooxypropan-2-yl nitrite has a molecular weight of 179.09 g/mol, XLogP of 0.45, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitrosooxypropan-2-yl nitrite is sourced from PubChem (CID 15788595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).