1-nitrooxypropan-2-yl nitrate

C3H6N2O6 — CID 22933

IUPAC1-nitrooxypropan-2-yl nitrate
SMILESCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C3H6N2O6/c1-3(11-5(8)9)2-10-4(6)7/h3H,2H2,1H3
InChIKeyPSXCGTLGGVDWFU-UHFFFAOYSA-N
MW166.09 g/mol
LogP-0.21
Rot. Bonds5

About 1-nitrooxypropan-2-yl nitrate

1-nitrooxypropan-2-yl nitrate (PubChem CID 22933) has the molecular formula C3H6N2O6 and a molecular weight of 166.09 g/mol. Its IUPAC name is 1-nitrooxypropan-2-yl nitrate.

Molecular Properties

Compound Name1-nitrooxypropan-2-yl nitrate
PubChem CID22933
Molecular FormulaC3H6N2O6
Molecular Weight166.09 g/mol
Exact Mass166.02
IUPAC Name1-nitrooxypropan-2-yl nitrate
SMILESCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C3H6N2O6/c1-3(11-5(8)9)2-10-4(6)7/h3H,2H2,1H3
InChIKeyPSXCGTLGGVDWFU-UHFFFAOYSA-N
XLogP-0.21
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.09
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 1-nitrooxypropan-2-yl nitrate?
The IUPAC name of 1-nitrooxypropan-2-yl nitrate (CID 22933) is 1-nitrooxypropan-2-yl nitrate.
What is the SMILES notation for 1-nitrooxypropan-2-yl nitrate?
The canonical SMILES for 1-nitrooxypropan-2-yl nitrate is CC(CO[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of 1-nitrooxypropan-2-yl nitrate?
The InChIKey is PSXCGTLGGVDWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N2O6/c1-3(11-5(8)9)2-10-4(6)7/h3H,2H2,1H3.
What are the key properties of 1-nitrooxypropan-2-yl nitrate?
1-nitrooxypropan-2-yl nitrate has a molecular weight of 166.09 g/mol, XLogP of -0.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitrooxypropan-2-yl nitrate is sourced from PubChem (CID 22933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).