1-nitrooxybutan-2-yl nitrate

C8H16N4O12 — CID 90793896

IUPAC1-nitrooxybutan-2-yl nitrate
SMILESCCC(CO[N+](=O)[O-])O[N+](=O)[O-].CCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/2C4H8N2O6/c2*1-2-4(12-6(9)10)3-11-5(7)8/h2*4H,2-3H2,1H3
InChIKeyLQVKBANNKOEVOY-UHFFFAOYSA-N
MW360.23 g/mol
LogP0.36
Rot. Bonds12

About 1-nitrooxybutan-2-yl nitrate

1-nitrooxybutan-2-yl nitrate (PubChem CID 90793896) has the molecular formula C8H16N4O12 and a molecular weight of 360.23 g/mol. Its IUPAC name is 1-nitrooxybutan-2-yl nitrate.

Molecular Properties

Compound Name1-nitrooxybutan-2-yl nitrate
PubChem CID90793896
Molecular FormulaC8H16N4O12
Molecular Weight360.23 g/mol
Exact Mass360.08
IUPAC Name1-nitrooxybutan-2-yl nitrate
SMILESCCC(CO[N+](=O)[O-])O[N+](=O)[O-].CCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/2C4H8N2O6/c2*1-2-4(12-6(9)10)3-11-5(7)8/h2*4H,2-3H2,1H3
InChIKeyLQVKBANNKOEVOY-UHFFFAOYSA-N
XLogP0.36
TPSA209.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.23
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 90793896) 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-].
What is the InChIKey of 1-nitrooxybutan-2-yl nitrate?
The InChIKey is LQVKBANNKOEVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H8N2O6/c2*1-2-4(12-6(9)10)3-11-5(7)8/h2*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 360.23 g/mol, XLogP of 0.36, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitrooxybutan-2-yl nitrate is sourced from PubChem (CID 90793896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).