1-nitrooxybutan-2-yl nitrate

C12H24N6O18 — CID 90882390

IUPAC1-nitrooxybutan-2-yl nitrate
SMILESCCC(CO[N+](=O)[O-])O[N+](=O)[O-].CCC(CO[N+](=O)[O-])O[N+](=O)[O-].CCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/3C4H8N2O6/c3*1-2-4(12-6(9)10)3-11-5(7)8/h3*4H,2-3H2,1H3
InChIKeyWNKVIJZHIRICOW-UHFFFAOYSA-N
MW540.35 g/mol
LogP0.54
Rot. Bonds18

About 1-nitrooxybutan-2-yl nitrate

1-nitrooxybutan-2-yl nitrate (PubChem CID 90882390) has the molecular formula C12H24N6O18 and a molecular weight of 540.35 g/mol. Its IUPAC name is 1-nitrooxybutan-2-yl nitrate.

Molecular Properties

Compound Name1-nitrooxybutan-2-yl nitrate
PubChem CID90882390
Molecular FormulaC12H24N6O18
Molecular Weight540.35 g/mol
Exact Mass540.11
IUPAC Name1-nitrooxybutan-2-yl nitrate
SMILESCCC(CO[N+](=O)[O-])O[N+](=O)[O-].CCC(CO[N+](=O)[O-])O[N+](=O)[O-].CCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/3C4H8N2O6/c3*1-2-4(12-6(9)10)3-11-5(7)8/h3*4H,2-3H2,1H3
InChIKeyWNKVIJZHIRICOW-UHFFFAOYSA-N
XLogP0.54
TPSA314.22 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.35
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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 1-nitrooxybutan-2-yl nitrate?
The IUPAC name of 1-nitrooxybutan-2-yl nitrate (CID 90882390) is 1-nitrooxybutan-2-yl nitrate.
What is the SMILES notation for 1-nitrooxybutan-2-yl nitrate?
The canonical SMILES for 1-nitrooxybutan-2-yl nitrate is CCC(CO[N+](=O)[O-])O[N+](=O)[O-].CCC(CO[N+](=O)[O-])O[N+](=O)[O-].CCC(CO[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of 1-nitrooxybutan-2-yl nitrate?
The InChIKey is WNKVIJZHIRICOW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C4H8N2O6/c3*1-2-4(12-6(9)10)3-11-5(7)8/h3*4H,2-3H2,1H3.
What are the key properties of 1-nitrooxybutan-2-yl nitrate?
1-nitrooxybutan-2-yl nitrate has a molecular weight of 540.35 g/mol, XLogP of 0.54, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitrooxybutan-2-yl nitrate is sourced from PubChem (CID 90882390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).