[1-azido-3-[ethyl(nitro)amino]propan-2-yl] nitrate

C5H10N6O5 — CID 15353915

IUPAC[1-azido-3-[ethyl(nitro)amino]propan-2-yl] nitrate
SMILESCCN(CC(CN=[N+]=[N-])O[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H10N6O5/c1-2-9(10(12)13)4-5(3-7-8-6)16-11(14)15/h5H,2-4H2,1H3
InChIKeyWCGYQJRWHYTESN-UHFFFAOYSA-N
MW234.17 g/mol
LogP0.39
Rot. Bonds8

About [1-azido-3-[ethyl(nitro)amino]propan-2-yl] nitrate

[1-azido-3-[ethyl(nitro)amino]propan-2-yl] nitrate (PubChem CID 15353915) has the molecular formula C5H10N6O5 and a molecular weight of 234.17 g/mol. Its IUPAC name is [1-azido-3-[ethyl(nitro)amino]propan-2-yl] nitrate.

Molecular Properties

Compound Name[1-azido-3-[ethyl(nitro)amino]propan-2-yl] nitrate
PubChem CID15353915
Molecular FormulaC5H10N6O5
Molecular Weight234.17 g/mol
Exact Mass234.07
IUPAC Name[1-azido-3-[ethyl(nitro)amino]propan-2-yl] nitrate
SMILESCCN(CC(CN=[N+]=[N-])O[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H10N6O5/c1-2-9(10(12)13)4-5(3-7-8-6)16-11(14)15/h5H,2-4H2,1H3
InChIKeyWCGYQJRWHYTESN-UHFFFAOYSA-N
XLogP0.39
TPSA147.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-azido-3-[ethyl(nitro)amino]propan-2-yl] nitrate?
The IUPAC name of [1-azido-3-[ethyl(nitro)amino]propan-2-yl] nitrate (CID 15353915) is [1-azido-3-[ethyl(nitro)amino]propan-2-yl] nitrate.
What is the SMILES notation for [1-azido-3-[ethyl(nitro)amino]propan-2-yl] nitrate?
The canonical SMILES for [1-azido-3-[ethyl(nitro)amino]propan-2-yl] nitrate is CCN(CC(CN=[N+]=[N-])O[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of [1-azido-3-[ethyl(nitro)amino]propan-2-yl] nitrate?
The InChIKey is WCGYQJRWHYTESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N6O5/c1-2-9(10(12)13)4-5(3-7-8-6)16-11(14)15/h5H,2-4H2,1H3.
What are the key properties of [1-azido-3-[ethyl(nitro)amino]propan-2-yl] nitrate?
[1-azido-3-[ethyl(nitro)amino]propan-2-yl] nitrate has a molecular weight of 234.17 g/mol, XLogP of 0.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-azido-3-[ethyl(nitro)amino]propan-2-yl] nitrate is sourced from PubChem (CID 15353915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).