[acetyloxymethyl(nitro)amino]methyl acetate

C6H10N2O6 — CID 13352139

IUPAC[acetyloxymethyl(nitro)amino]methyl acetate
SMILESCC(=O)OCN(COC(C)=O)[N+](=O)[O-]
InChIInChI=1S/C6H10N2O6/c1-5(9)13-3-7(8(11)12)4-14-6(2)10/h3-4H2,1-2H3
InChIKeyOQIJXFWJXSLMEI-UHFFFAOYSA-N
MW206.15 g/mol
LogP-0.48
Rot. Bonds5

About [acetyloxymethyl(nitro)amino]methyl acetate

[acetyloxymethyl(nitro)amino]methyl acetate (PubChem CID 13352139) has the molecular formula C6H10N2O6 and a molecular weight of 206.15 g/mol. Its IUPAC name is [acetyloxymethyl(nitro)amino]methyl acetate.

Molecular Properties

Compound Name[acetyloxymethyl(nitro)amino]methyl acetate
PubChem CID13352139
Molecular FormulaC6H10N2O6
Molecular Weight206.15 g/mol
Exact Mass206.05
IUPAC Name[acetyloxymethyl(nitro)amino]methyl acetate
SMILESCC(=O)OCN(COC(C)=O)[N+](=O)[O-]
InChIInChI=1S/C6H10N2O6/c1-5(9)13-3-7(8(11)12)4-14-6(2)10/h3-4H2,1-2H3
InChIKeyOQIJXFWJXSLMEI-UHFFFAOYSA-N
XLogP-0.48
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.15
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 [acetyloxymethyl(nitro)amino]methyl acetate?
The IUPAC name of [acetyloxymethyl(nitro)amino]methyl acetate (CID 13352139) is [acetyloxymethyl(nitro)amino]methyl acetate.
What is the SMILES notation for [acetyloxymethyl(nitro)amino]methyl acetate?
The canonical SMILES for [acetyloxymethyl(nitro)amino]methyl acetate is CC(=O)OCN(COC(C)=O)[N+](=O)[O-].
What is the InChIKey of [acetyloxymethyl(nitro)amino]methyl acetate?
The InChIKey is OQIJXFWJXSLMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O6/c1-5(9)13-3-7(8(11)12)4-14-6(2)10/h3-4H2,1-2H3.
What are the key properties of [acetyloxymethyl(nitro)amino]methyl acetate?
[acetyloxymethyl(nitro)amino]methyl acetate has a molecular weight of 206.15 g/mol, XLogP of -0.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxymethyl(nitro)amino]methyl acetate is sourced from PubChem (CID 13352139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).