3-(3-nitrophenyl)-2H-1,4-benzodioxin-3-ol

C14H11NO5 — CID 3373418

IUPAC3-(3-nitrophenyl)-2H-1,4-benzodioxin-3-ol
SMILESO=[N+]([O-])c1cccc(C2(O)COc3ccccc3O2)c1
InChIInChI=1S/C14H11NO5/c16-14(10-4-3-5-11(8-10)15(17)18)9-19-12-6-1-2-7-13(12)20-14/h1-8,16H,9H2
InChIKeyQLENPVPCJPGPLZ-UHFFFAOYSA-N
MW273.24 g/mol
LogP2.21
Rot. Bonds2

About 3-(3-nitrophenyl)-2H-1,4-benzodioxin-3-ol

3-(3-nitrophenyl)-2H-1,4-benzodioxin-3-ol (PubChem CID 3373418) has the molecular formula C14H11NO5 and a molecular weight of 273.24 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-2H-1,4-benzodioxin-3-ol.

Molecular Properties

Compound Name3-(3-nitrophenyl)-2H-1,4-benzodioxin-3-ol
PubChem CID3373418
Molecular FormulaC14H11NO5
Molecular Weight273.24 g/mol
Exact Mass273.06
IUPAC Name3-(3-nitrophenyl)-2H-1,4-benzodioxin-3-ol
SMILESO=[N+]([O-])c1cccc(C2(O)COc3ccccc3O2)c1
InChIInChI=1S/C14H11NO5/c16-14(10-4-3-5-11(8-10)15(17)18)9-19-12-6-1-2-7-13(12)20-14/h1-8,16H,9H2
InChIKeyQLENPVPCJPGPLZ-UHFFFAOYSA-N
XLogP2.21
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-nitrophenyl)-2H-1,4-benzodioxin-3-ol?
The IUPAC name of 3-(3-nitrophenyl)-2H-1,4-benzodioxin-3-ol (CID 3373418) is 3-(3-nitrophenyl)-2H-1,4-benzodioxin-3-ol.
What is the SMILES notation for 3-(3-nitrophenyl)-2H-1,4-benzodioxin-3-ol?
The canonical SMILES for 3-(3-nitrophenyl)-2H-1,4-benzodioxin-3-ol is O=[N+]([O-])c1cccc(C2(O)COc3ccccc3O2)c1.
What is the InChIKey of 3-(3-nitrophenyl)-2H-1,4-benzodioxin-3-ol?
The InChIKey is QLENPVPCJPGPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO5/c16-14(10-4-3-5-11(8-10)15(17)18)9-19-12-6-1-2-7-13(12)20-14/h1-8,16H,9H2.
What are the key properties of 3-(3-nitrophenyl)-2H-1,4-benzodioxin-3-ol?
3-(3-nitrophenyl)-2H-1,4-benzodioxin-3-ol has a molecular weight of 273.24 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-2H-1,4-benzodioxin-3-ol is sourced from PubChem (CID 3373418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).