2-[methyl(2-nitrooxyethyl)amino]ethyl nitrate

C5H11N3O6 — CID 23545518

IUPAC2-[methyl(2-nitrooxyethyl)amino]ethyl nitrate
SMILESCN(CCO[N+](=O)[O-])CCO[N+](=O)[O-]
InChIInChI=1S/C5H11N3O6/c1-6(2-4-13-7(9)10)3-5-14-8(11)12/h2-5H2,1H3
InChIKeyASZBGFIOIBLGKG-UHFFFAOYSA-N
MW209.16 g/mol
LogP-0.67
Rot. Bonds8

About 2-[methyl(2-nitrooxyethyl)amino]ethyl nitrate

2-[methyl(2-nitrooxyethyl)amino]ethyl nitrate (PubChem CID 23545518) has the molecular formula C5H11N3O6 and a molecular weight of 209.16 g/mol. Its IUPAC name is 2-[methyl(2-nitrooxyethyl)amino]ethyl nitrate.

Molecular Properties

Compound Name2-[methyl(2-nitrooxyethyl)amino]ethyl nitrate
PubChem CID23545518
Molecular FormulaC5H11N3O6
Molecular Weight209.16 g/mol
Exact Mass209.06
IUPAC Name2-[methyl(2-nitrooxyethyl)amino]ethyl nitrate
SMILESCN(CCO[N+](=O)[O-])CCO[N+](=O)[O-]
InChIInChI=1S/C5H11N3O6/c1-6(2-4-13-7(9)10)3-5-14-8(11)12/h2-5H2,1H3
InChIKeyASZBGFIOIBLGKG-UHFFFAOYSA-N
XLogP-0.67
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.16
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-[methyl(2-nitrooxyethyl)amino]ethyl nitrate?
The IUPAC name of 2-[methyl(2-nitrooxyethyl)amino]ethyl nitrate (CID 23545518) is 2-[methyl(2-nitrooxyethyl)amino]ethyl nitrate.
What is the SMILES notation for 2-[methyl(2-nitrooxyethyl)amino]ethyl nitrate?
The canonical SMILES for 2-[methyl(2-nitrooxyethyl)amino]ethyl nitrate is CN(CCO[N+](=O)[O-])CCO[N+](=O)[O-].
What is the InChIKey of 2-[methyl(2-nitrooxyethyl)amino]ethyl nitrate?
The InChIKey is ASZBGFIOIBLGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3O6/c1-6(2-4-13-7(9)10)3-5-14-8(11)12/h2-5H2,1H3.
What are the key properties of 2-[methyl(2-nitrooxyethyl)amino]ethyl nitrate?
2-[methyl(2-nitrooxyethyl)amino]ethyl nitrate has a molecular weight of 209.16 g/mol, XLogP of -0.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2-nitrooxyethyl)amino]ethyl nitrate is sourced from PubChem (CID 23545518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).