17,18-dinitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene

C14H18N2O9 — CID 4031824

IUPAC17,18-dinitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
SMILESO=[N+]([O-])c1cc2c(cc1[N+](=O)[O-])OCCOCCOCCOCCO2
InChIInChI=1S/C14H18N2O9/c17-15(18)11-9-13-14(10-12(11)16(19)20)25-8-6-23-4-2-21-1-3-22-5-7-24-13/h9-10H,1-8H2
InChIKeyULJMTCOSXHIKST-UHFFFAOYSA-N
MW358.30 g/mol
LogP1.32
Rot. Bonds2

About 17,18-dinitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene

17,18-dinitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene (PubChem CID 4031824) has the molecular formula C14H18N2O9 and a molecular weight of 358.30 g/mol. Its IUPAC name is 17,18-dinitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene.

Molecular Properties

Compound Name17,18-dinitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
PubChem CID4031824
Molecular FormulaC14H18N2O9
Molecular Weight358.30 g/mol
Exact Mass358.10
IUPAC Name17,18-dinitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
SMILESO=[N+]([O-])c1cc2c(cc1[N+](=O)[O-])OCCOCCOCCOCCO2
InChIInChI=1S/C14H18N2O9/c17-15(18)11-9-13-14(10-12(11)16(19)20)25-8-6-23-4-2-21-1-3-22-5-7-24-13/h9-10H,1-8H2
InChIKeyULJMTCOSXHIKST-UHFFFAOYSA-N
XLogP1.32
TPSA132.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 51.32
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 17,18-dinitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene?
The IUPAC name of 17,18-dinitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene (CID 4031824) is 17,18-dinitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene.
What is the SMILES notation for 17,18-dinitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene?
The canonical SMILES for 17,18-dinitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene is O=[N+]([O-])c1cc2c(cc1[N+](=O)[O-])OCCOCCOCCOCCO2.
What is the InChIKey of 17,18-dinitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene?
The InChIKey is ULJMTCOSXHIKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O9/c17-15(18)11-9-13-14(10-12(11)16(19)20)25-8-6-23-4-2-21-1-3-22-5-7-24-13/h9-10H,1-8H2.
What are the key properties of 17,18-dinitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene?
17,18-dinitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene has a molecular weight of 358.30 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 17,18-dinitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene is sourced from PubChem (CID 4031824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).