3-(4-nitrophenyl)-1,4-benzodioxine

C14H9NO4 — CID 2320216

IUPAC3-(4-nitrophenyl)-1,4-benzodioxine
SMILESO=[N+]([O-])c1ccc(C2=COc3ccccc3O2)cc1
InChIInChI=1S/C14H9NO4/c16-15(17)11-7-5-10(6-8-11)14-9-18-12-3-1-2-4-13(12)19-14/h1-9H
InChIKeyOLFDQUNVCWPSBA-UHFFFAOYSA-N
MW255.23 g/mol
LogP3.36
Rot. Bonds2

About 3-(4-nitrophenyl)-1,4-benzodioxine

3-(4-nitrophenyl)-1,4-benzodioxine (PubChem CID 2320216) has the molecular formula C14H9NO4 and a molecular weight of 255.23 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-1,4-benzodioxine.

Molecular Properties

Compound Name3-(4-nitrophenyl)-1,4-benzodioxine
PubChem CID2320216
Molecular FormulaC14H9NO4
Molecular Weight255.23 g/mol
Exact Mass255.05
IUPAC Name3-(4-nitrophenyl)-1,4-benzodioxine
SMILESO=[N+]([O-])c1ccc(C2=COc3ccccc3O2)cc1
InChIInChI=1S/C14H9NO4/c16-15(17)11-7-5-10(6-8-11)14-9-18-12-3-1-2-4-13(12)19-14/h1-9H
InChIKeyOLFDQUNVCWPSBA-UHFFFAOYSA-N
XLogP3.36
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-nitrophenyl)-1,4-benzodioxine?
The IUPAC name of 3-(4-nitrophenyl)-1,4-benzodioxine (CID 2320216) is 3-(4-nitrophenyl)-1,4-benzodioxine.
What is the SMILES notation for 3-(4-nitrophenyl)-1,4-benzodioxine?
The canonical SMILES for 3-(4-nitrophenyl)-1,4-benzodioxine is O=[N+]([O-])c1ccc(C2=COc3ccccc3O2)cc1.
What is the InChIKey of 3-(4-nitrophenyl)-1,4-benzodioxine?
The InChIKey is OLFDQUNVCWPSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO4/c16-15(17)11-7-5-10(6-8-11)14-9-18-12-3-1-2-4-13(12)19-14/h1-9H.
What are the key properties of 3-(4-nitrophenyl)-1,4-benzodioxine?
3-(4-nitrophenyl)-1,4-benzodioxine has a molecular weight of 255.23 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-1,4-benzodioxine is sourced from PubChem (CID 2320216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).