4-nitrooxypentan-2-yl nitrate

C5H10N2O6 — CID 520198

IUPAC4-nitrooxypentan-2-yl nitrate
SMILESCC(CC(C)O[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C5H10N2O6/c1-4(12-6(8)9)3-5(2)13-7(10)11/h4-5H,3H2,1-2H3
InChIKeyXVWLQUXGMQFTPO-UHFFFAOYSA-N
MW194.14 g/mol
LogP0.57
Rot. Bonds6

About 4-nitrooxypentan-2-yl nitrate

4-nitrooxypentan-2-yl nitrate (PubChem CID 520198) has the molecular formula C5H10N2O6 and a molecular weight of 194.14 g/mol. Its IUPAC name is 4-nitrooxypentan-2-yl nitrate.

Molecular Properties

Compound Name4-nitrooxypentan-2-yl nitrate
PubChem CID520198
Molecular FormulaC5H10N2O6
Molecular Weight194.14 g/mol
Exact Mass194.05
IUPAC Name4-nitrooxypentan-2-yl nitrate
SMILESCC(CC(C)O[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C5H10N2O6/c1-4(12-6(8)9)3-5(2)13-7(10)11/h4-5H,3H2,1-2H3
InChIKeyXVWLQUXGMQFTPO-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 4-nitrooxypentan-2-yl nitrate?
The IUPAC name of 4-nitrooxypentan-2-yl nitrate (CID 520198) is 4-nitrooxypentan-2-yl nitrate.
What is the SMILES notation for 4-nitrooxypentan-2-yl nitrate?
The canonical SMILES for 4-nitrooxypentan-2-yl nitrate is CC(CC(C)O[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of 4-nitrooxypentan-2-yl nitrate?
The InChIKey is XVWLQUXGMQFTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O6/c1-4(12-6(8)9)3-5(2)13-7(10)11/h4-5H,3H2,1-2H3.
What are the key properties of 4-nitrooxypentan-2-yl nitrate?
4-nitrooxypentan-2-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 4-nitrooxypentan-2-yl nitrate is sourced from PubChem (CID 520198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).