2,3-diethoxy-1,4-dinitrobutane

C8H16N2O6 — CID 71394407

IUPAC2,3-diethoxy-1,4-dinitrobutane
SMILESCCOC(C[N+](=O)[O-])C(C[N+](=O)[O-])OCC
InChIInChI=1S/C8H16N2O6/c1-3-15-7(5-9(11)12)8(16-4-2)6-10(13)14/h7-8H,3-6H2,1-2H3
InChIKeyHAIHNAXJZXIBQV-UHFFFAOYSA-N
MW236.22 g/mol
LogP0.35
Rot. Bonds9

About 2,3-diethoxy-1,4-dinitrobutane

2,3-diethoxy-1,4-dinitrobutane (PubChem CID 71394407) has the molecular formula C8H16N2O6 and a molecular weight of 236.22 g/mol. Its IUPAC name is 2,3-diethoxy-1,4-dinitrobutane.

Molecular Properties

Compound Name2,3-diethoxy-1,4-dinitrobutane
PubChem CID71394407
Molecular FormulaC8H16N2O6
Molecular Weight236.22 g/mol
Exact Mass236.10
IUPAC Name2,3-diethoxy-1,4-dinitrobutane
SMILESCCOC(C[N+](=O)[O-])C(C[N+](=O)[O-])OCC
InChIInChI=1S/C8H16N2O6/c1-3-15-7(5-9(11)12)8(16-4-2)6-10(13)14/h7-8H,3-6H2,1-2H3
InChIKeyHAIHNAXJZXIBQV-UHFFFAOYSA-N
XLogP0.35
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 50.35
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 2,3-diethoxy-1,4-dinitrobutane?
The IUPAC name of 2,3-diethoxy-1,4-dinitrobutane (CID 71394407) is 2,3-diethoxy-1,4-dinitrobutane.
What is the SMILES notation for 2,3-diethoxy-1,4-dinitrobutane?
The canonical SMILES for 2,3-diethoxy-1,4-dinitrobutane is CCOC(C[N+](=O)[O-])C(C[N+](=O)[O-])OCC.
What is the InChIKey of 2,3-diethoxy-1,4-dinitrobutane?
The InChIKey is HAIHNAXJZXIBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O6/c1-3-15-7(5-9(11)12)8(16-4-2)6-10(13)14/h7-8H,3-6H2,1-2H3.
What are the key properties of 2,3-diethoxy-1,4-dinitrobutane?
2,3-diethoxy-1,4-dinitrobutane has a molecular weight of 236.22 g/mol, XLogP of 0.35, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethoxy-1,4-dinitrobutane is sourced from PubChem (CID 71394407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).