1,4-dinitrooxybutan-2-yl nitrate

C4H7N3O9 — CID 522216

IUPAC1,4-dinitrooxybutan-2-yl nitrate
SMILESO=[N+]([O-])OCCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C4H7N3O9/c8-5(9)14-2-1-4(16-7(12)13)3-15-6(10)11/h4H,1-3H2
InChIKeyRDLIBIDNLZPAQD-UHFFFAOYSA-N
MW241.11 g/mol
LogP-0.63
Rot. Bonds9

About 1,4-dinitrooxybutan-2-yl nitrate

1,4-dinitrooxybutan-2-yl nitrate (PubChem CID 522216) has the molecular formula C4H7N3O9 and a molecular weight of 241.11 g/mol. Its IUPAC name is 1,4-dinitrooxybutan-2-yl nitrate.

Molecular Properties

Compound Name1,4-dinitrooxybutan-2-yl nitrate
PubChem CID522216
Molecular FormulaC4H7N3O9
Molecular Weight241.11 g/mol
Exact Mass241.02
IUPAC Name1,4-dinitrooxybutan-2-yl nitrate
SMILESO=[N+]([O-])OCCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C4H7N3O9/c8-5(9)14-2-1-4(16-7(12)13)3-15-6(10)11/h4H,1-3H2
InChIKeyRDLIBIDNLZPAQD-UHFFFAOYSA-N
XLogP-0.63
TPSA157.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.11
LogP ≤ 5-0.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 1,4-dinitrooxybutan-2-yl nitrate?
The IUPAC name of 1,4-dinitrooxybutan-2-yl nitrate (CID 522216) is 1,4-dinitrooxybutan-2-yl nitrate.
What is the SMILES notation for 1,4-dinitrooxybutan-2-yl nitrate?
The canonical SMILES for 1,4-dinitrooxybutan-2-yl nitrate is O=[N+]([O-])OCCC(CO[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of 1,4-dinitrooxybutan-2-yl nitrate?
The InChIKey is RDLIBIDNLZPAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3O9/c8-5(9)14-2-1-4(16-7(12)13)3-15-6(10)11/h4H,1-3H2.
What are the key properties of 1,4-dinitrooxybutan-2-yl nitrate?
1,4-dinitrooxybutan-2-yl nitrate has a molecular weight of 241.11 g/mol, XLogP of -0.63, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dinitrooxybutan-2-yl nitrate is sourced from PubChem (CID 522216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).