2-nitrooxypentan-3-yl nitrate

C5H10N2O6 — CID 54379461

IUPAC2-nitrooxypentan-3-yl nitrate
SMILESCCC(O[N+](=O)[O-])C(C)O[N+](=O)[O-]
InChIInChI=1S/C5H10N2O6/c1-3-5(13-7(10)11)4(2)12-6(8)9/h4-5H,3H2,1-2H3
InChIKeyUYXOJHWUUPHPRF-UHFFFAOYSA-N
MW194.14 g/mol
LogP0.57
Rot. Bonds6

About 2-nitrooxypentan-3-yl nitrate

2-nitrooxypentan-3-yl nitrate (PubChem CID 54379461) has the molecular formula C5H10N2O6 and a molecular weight of 194.14 g/mol. Its IUPAC name is 2-nitrooxypentan-3-yl nitrate.

Molecular Properties

Compound Name2-nitrooxypentan-3-yl nitrate
PubChem CID54379461
Molecular FormulaC5H10N2O6
Molecular Weight194.14 g/mol
Exact Mass194.05
IUPAC Name2-nitrooxypentan-3-yl nitrate
SMILESCCC(O[N+](=O)[O-])C(C)O[N+](=O)[O-]
InChIInChI=1S/C5H10N2O6/c1-3-5(13-7(10)11)4(2)12-6(8)9/h4-5H,3H2,1-2H3
InChIKeyUYXOJHWUUPHPRF-UHFFFAOYSA-N
XLogP0.57
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.14
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-nitrooxypentan-3-yl nitrate?
The IUPAC name of 2-nitrooxypentan-3-yl nitrate (CID 54379461) is 2-nitrooxypentan-3-yl nitrate.
What is the SMILES notation for 2-nitrooxypentan-3-yl nitrate?
The canonical SMILES for 2-nitrooxypentan-3-yl nitrate is CCC(O[N+](=O)[O-])C(C)O[N+](=O)[O-].
What is the InChIKey of 2-nitrooxypentan-3-yl nitrate?
The InChIKey is UYXOJHWUUPHPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O6/c1-3-5(13-7(10)11)4(2)12-6(8)9/h4-5H,3H2,1-2H3.
What are the key properties of 2-nitrooxypentan-3-yl nitrate?
2-nitrooxypentan-3-yl nitrate has a molecular weight of 194.14 g/mol, XLogP of 0.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrooxypentan-3-yl nitrate is sourced from PubChem (CID 54379461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).