1-nitrosooxypropan-2-yl nitrite

C3H6N2O4 — CID 87283551

IUPAC1-nitrosooxypropan-2-yl nitrite
SMILESCC(CON=O)ON=O
InChIInChI=1S/C3H6N2O4/c1-3(9-5-7)2-8-4-6/h3H,2H2,1H3
InChIKeyNDDCMXAQYSJHDC-UHFFFAOYSA-N
MW134.09 g/mol
LogP0.77
Rot. Bonds5

About 1-nitrosooxypropan-2-yl nitrite

1-nitrosooxypropan-2-yl nitrite (PubChem CID 87283551) has the molecular formula C3H6N2O4 and a molecular weight of 134.09 g/mol. Its IUPAC name is 1-nitrosooxypropan-2-yl nitrite.

Molecular Properties

Compound Name1-nitrosooxypropan-2-yl nitrite
PubChem CID87283551
Molecular FormulaC3H6N2O4
Molecular Weight134.09 g/mol
Exact Mass134.03
IUPAC Name1-nitrosooxypropan-2-yl nitrite
SMILESCC(CON=O)ON=O
InChIInChI=1S/C3H6N2O4/c1-3(9-5-7)2-8-4-6/h3H,2H2,1H3
InChIKeyNDDCMXAQYSJHDC-UHFFFAOYSA-N
XLogP0.77
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.09
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-nitrosooxypropan-2-yl nitrite?
The IUPAC name of 1-nitrosooxypropan-2-yl nitrite (CID 87283551) is 1-nitrosooxypropan-2-yl nitrite.
What is the SMILES notation for 1-nitrosooxypropan-2-yl nitrite?
The canonical SMILES for 1-nitrosooxypropan-2-yl nitrite is CC(CON=O)ON=O.
What is the InChIKey of 1-nitrosooxypropan-2-yl nitrite?
The InChIKey is NDDCMXAQYSJHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N2O4/c1-3(9-5-7)2-8-4-6/h3H,2H2,1H3.
What are the key properties of 1-nitrosooxypropan-2-yl nitrite?
1-nitrosooxypropan-2-yl nitrite has a molecular weight of 134.09 g/mol, XLogP of 0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitrosooxypropan-2-yl nitrite is sourced from PubChem (CID 87283551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).