[1-methoxy-3-[methyl(nitro)amino]propan-2-yl] nitrate

C5H11N3O6 — CID 4034140

IUPAC[1-methoxy-3-[methyl(nitro)amino]propan-2-yl] nitrate
SMILESCOCC(CN(C)[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C5H11N3O6/c1-6(7(9)10)3-5(4-13-2)14-8(11)12/h5H,3-4H2,1-2H3
InChIKeyACUCQLYVJFSQQR-UHFFFAOYSA-N
MW209.16 g/mol
LogP-0.67
Rot. Bonds7

About [1-methoxy-3-[methyl(nitro)amino]propan-2-yl] nitrate

[1-methoxy-3-[methyl(nitro)amino]propan-2-yl] nitrate (PubChem CID 4034140) has the molecular formula C5H11N3O6 and a molecular weight of 209.16 g/mol. Its IUPAC name is [1-methoxy-3-[methyl(nitro)amino]propan-2-yl] nitrate.

Molecular Properties

Compound Name[1-methoxy-3-[methyl(nitro)amino]propan-2-yl] nitrate
PubChem CID4034140
Molecular FormulaC5H11N3O6
Molecular Weight209.16 g/mol
Exact Mass209.06
IUPAC Name[1-methoxy-3-[methyl(nitro)amino]propan-2-yl] nitrate
SMILESCOCC(CN(C)[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C5H11N3O6/c1-6(7(9)10)3-5(4-13-2)14-8(11)12/h5H,3-4H2,1-2H3
InChIKeyACUCQLYVJFSQQR-UHFFFAOYSA-N
XLogP-0.67
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
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 ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 [1-methoxy-3-[methyl(nitro)amino]propan-2-yl] nitrate?
The IUPAC name of [1-methoxy-3-[methyl(nitro)amino]propan-2-yl] nitrate (CID 4034140) is [1-methoxy-3-[methyl(nitro)amino]propan-2-yl] nitrate.
What is the SMILES notation for [1-methoxy-3-[methyl(nitro)amino]propan-2-yl] nitrate?
The canonical SMILES for [1-methoxy-3-[methyl(nitro)amino]propan-2-yl] nitrate is COCC(CN(C)[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of [1-methoxy-3-[methyl(nitro)amino]propan-2-yl] nitrate?
The InChIKey is ACUCQLYVJFSQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3O6/c1-6(7(9)10)3-5(4-13-2)14-8(11)12/h5H,3-4H2,1-2H3.
What are the key properties of [1-methoxy-3-[methyl(nitro)amino]propan-2-yl] nitrate?
[1-methoxy-3-[methyl(nitro)amino]propan-2-yl] nitrate has a molecular weight of 209.16 g/mol, XLogP of -0.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methoxy-3-[methyl(nitro)amino]propan-2-yl] nitrate is sourced from PubChem (CID 4034140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).