3-nitro-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene

C16H23NO8 — CID 87204278

IUPAC3-nitro-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene
SMILESO=[N+]([O-])C1COCCOCCOCCOCCOc2ccccc2O1
InChIInChI=1S/C16H23NO8/c18-17(19)16-13-23-10-9-21-6-5-20-7-8-22-11-12-24-14-3-1-2-4-15(14)25-16/h1-4,16H,5-13H2
InChIKeyJYVVQXAWIBGQCJ-UHFFFAOYSA-N
MW357.36 g/mol
LogP1.13
Rot. Bonds1

About 3-nitro-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene

3-nitro-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene (PubChem CID 87204278) has the molecular formula C16H23NO8 and a molecular weight of 357.36 g/mol. Its IUPAC name is 3-nitro-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene.

Molecular Properties

Compound Name3-nitro-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene
PubChem CID87204278
Molecular FormulaC16H23NO8
Molecular Weight357.36 g/mol
Exact Mass357.14
IUPAC Name3-nitro-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene
SMILESO=[N+]([O-])C1COCCOCCOCCOCCOc2ccccc2O1
InChIInChI=1S/C16H23NO8/c18-17(19)16-13-23-10-9-21-6-5-20-7-8-22-11-12-24-14-3-1-2-4-15(14)25-16/h1-4,16H,5-13H2
InChIKeyJYVVQXAWIBGQCJ-UHFFFAOYSA-N
XLogP1.13
TPSA98.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-nitro-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene?
The IUPAC name of 3-nitro-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene (CID 87204278) is 3-nitro-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene.
What is the SMILES notation for 3-nitro-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene?
The canonical SMILES for 3-nitro-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene is O=[N+]([O-])C1COCCOCCOCCOCCOc2ccccc2O1.
What is the InChIKey of 3-nitro-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene?
The InChIKey is JYVVQXAWIBGQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO8/c18-17(19)16-13-23-10-9-21-6-5-20-7-8-22-11-12-24-14-3-1-2-4-15(14)25-16/h1-4,16H,5-13H2.
What are the key properties of 3-nitro-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene?
3-nitro-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene has a molecular weight of 357.36 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene is sourced from PubChem (CID 87204278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).