1-[nitro(2-nitrooxyethyl)amino]propan-2-yl nitrate

C5H10N4O8 — CID 15326087

IUPAC1-[nitro(2-nitrooxyethyl)amino]propan-2-yl nitrate
SMILESCC(CN(CCO[N+](=O)[O-])[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C5H10N4O8/c1-5(17-9(14)15)4-6(7(10)11)2-3-16-8(12)13/h5H,2-4H2,1H3
InChIKeyPMHULMLUYKQMTG-UHFFFAOYSA-N
MW254.15 g/mol
LogP-0.71
Rot. Bonds9

About 1-[nitro(2-nitrooxyethyl)amino]propan-2-yl nitrate

1-[nitro(2-nitrooxyethyl)amino]propan-2-yl nitrate (PubChem CID 15326087) has the molecular formula C5H10N4O8 and a molecular weight of 254.15 g/mol. Its IUPAC name is 1-[nitro(2-nitrooxyethyl)amino]propan-2-yl nitrate.

Molecular Properties

Compound Name1-[nitro(2-nitrooxyethyl)amino]propan-2-yl nitrate
PubChem CID15326087
Molecular FormulaC5H10N4O8
Molecular Weight254.15 g/mol
Exact Mass254.05
IUPAC Name1-[nitro(2-nitrooxyethyl)amino]propan-2-yl nitrate
SMILESCC(CN(CCO[N+](=O)[O-])[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C5H10N4O8/c1-5(17-9(14)15)4-6(7(10)11)2-3-16-8(12)13/h5H,2-4H2,1H3
InChIKeyPMHULMLUYKQMTG-UHFFFAOYSA-N
XLogP-0.71
TPSA151.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.15
LogP ≤ 5-0.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[nitro(2-nitrooxyethyl)amino]propan-2-yl nitrate?
The IUPAC name of 1-[nitro(2-nitrooxyethyl)amino]propan-2-yl nitrate (CID 15326087) is 1-[nitro(2-nitrooxyethyl)amino]propan-2-yl nitrate.
What is the SMILES notation for 1-[nitro(2-nitrooxyethyl)amino]propan-2-yl nitrate?
The canonical SMILES for 1-[nitro(2-nitrooxyethyl)amino]propan-2-yl nitrate is CC(CN(CCO[N+](=O)[O-])[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of 1-[nitro(2-nitrooxyethyl)amino]propan-2-yl nitrate?
The InChIKey is PMHULMLUYKQMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N4O8/c1-5(17-9(14)15)4-6(7(10)11)2-3-16-8(12)13/h5H,2-4H2,1H3.
What are the key properties of 1-[nitro(2-nitrooxyethyl)amino]propan-2-yl nitrate?
1-[nitro(2-nitrooxyethyl)amino]propan-2-yl nitrate has a molecular weight of 254.15 g/mol, XLogP of -0.71, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[nitro(2-nitrooxyethyl)amino]propan-2-yl nitrate is sourced from PubChem (CID 15326087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).