[2-(methylamino)-2-oxoethyl] nitrate

C3H6N2O4 — CID 87323763

IUPAC[2-(methylamino)-2-oxoethyl] nitrate
SMILESCNC(=O)CO[N+](=O)[O-]
InChIInChI=1S/C3H6N2O4/c1-4-3(6)2-9-5(7)8/h2H2,1H3,(H,4,6)
InChIKeyNQFGDYYZCINMAU-UHFFFAOYSA-N
MW134.09 g/mol
LogP-1.06
Rot. Bonds3

About [2-(methylamino)-2-oxoethyl] nitrate

[2-(methylamino)-2-oxoethyl] nitrate (PubChem CID 87323763) has the molecular formula C3H6N2O4 and a molecular weight of 134.09 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] nitrate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] nitrate
PubChem CID87323763
Molecular FormulaC3H6N2O4
Molecular Weight134.09 g/mol
Exact Mass134.03
IUPAC Name[2-(methylamino)-2-oxoethyl] nitrate
SMILESCNC(=O)CO[N+](=O)[O-]
InChIInChI=1S/C3H6N2O4/c1-4-3(6)2-9-5(7)8/h2H2,1H3,(H,4,6)
InChIKeyNQFGDYYZCINMAU-UHFFFAOYSA-N
XLogP-1.06
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.09
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

[4-(methylamino)-4-oxobutyl] nitrate
CID 87324405
zinc;bis(N-methylpropanamide);dinitrate
CID 56843871
methylaminomethyl nitrate
CID 59287819
[6-(methylamino)-1-nitrooxy-6-oxohexan-2-yl] nitrate
CID 145162030
2-[2-(2-hydroxyethoxy)ethoxy]-N-methylacetamide
CID 142368848
[2-(methylamino)-2-oxoethyl] propanoate
CID 131176227
ethene;2-ethoxy-N-methylacetamide
CID 123508760
1-O-methyl 3-O-[2-(methylamino)-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 2429676
N-[2-(methylamino)-2-oxoethoxy]-2-(2-nitrophenyl)acetamide
CID 110495684
2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-methylacetamide
CID 43472899
2-(2-fluoroethoxy)-N-methylacetamide
CID 155326209
N-methyl-2-(2-methylpropoxy)acetamide
CID 145404647

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] nitrate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] nitrate (CID 87323763) is [2-(methylamino)-2-oxoethyl] nitrate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] nitrate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] nitrate is CNC(=O)CO[N+](=O)[O-].
What is the InChIKey of [2-(methylamino)-2-oxoethyl] nitrate?
The InChIKey is NQFGDYYZCINMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N2O4/c1-4-3(6)2-9-5(7)8/h2H2,1H3,(H,4,6).
What are the key properties of [2-(methylamino)-2-oxoethyl] nitrate?
[2-(methylamino)-2-oxoethyl] nitrate has a molecular weight of 134.09 g/mol, XLogP of -1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] nitrate is sourced from PubChem (CID 87323763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).