[1-(methylamino)-2-nitrooxyethyl] nitrate

C3H7N3O6 — CID 166756423

IUPAC[1-(methylamino)-2-nitrooxyethyl] nitrate
SMILESCNC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C3H7N3O6/c1-4-3(12-6(9)10)2-11-5(7)8/h3-4H,2H2,1H3
InChIKeyNMJVDOXDDRQLJT-UHFFFAOYSA-N
MW181.10 g/mol
LogP-1.05
Rot. Bonds6

About [1-(methylamino)-2-nitrooxyethyl] nitrate

[1-(methylamino)-2-nitrooxyethyl] nitrate (PubChem CID 166756423) has the molecular formula C3H7N3O6 and a molecular weight of 181.10 g/mol. Its IUPAC name is [1-(methylamino)-2-nitrooxyethyl] nitrate.

Molecular Properties

Compound Name[1-(methylamino)-2-nitrooxyethyl] nitrate
PubChem CID166756423
Molecular FormulaC3H7N3O6
Molecular Weight181.10 g/mol
Exact Mass181.03
IUPAC Name[1-(methylamino)-2-nitrooxyethyl] nitrate
SMILESCNC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C3H7N3O6/c1-4-3(12-6(9)10)2-11-5(7)8/h3-4H,2H2,1H3
InChIKeyNMJVDOXDDRQLJT-UHFFFAOYSA-N
XLogP-1.05
TPSA116.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.10
LogP ≤ 5-1.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(methylamino)-2-nitrooxyethyl] nitrate?
The IUPAC name of [1-(methylamino)-2-nitrooxyethyl] nitrate (CID 166756423) is [1-(methylamino)-2-nitrooxyethyl] nitrate.
What is the SMILES notation for [1-(methylamino)-2-nitrooxyethyl] nitrate?
The canonical SMILES for [1-(methylamino)-2-nitrooxyethyl] nitrate is CNC(CO[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of [1-(methylamino)-2-nitrooxyethyl] nitrate?
The InChIKey is NMJVDOXDDRQLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7N3O6/c1-4-3(12-6(9)10)2-11-5(7)8/h3-4H,2H2,1H3.
What are the key properties of [1-(methylamino)-2-nitrooxyethyl] nitrate?
[1-(methylamino)-2-nitrooxyethyl] nitrate has a molecular weight of 181.10 g/mol, XLogP of -1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(methylamino)-2-nitrooxyethyl] nitrate is sourced from PubChem (CID 166756423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).