2-(3-nitrophenyl)-1,3-dioxane

C10H11NO4 — CID 698269

IUPAC2-(3-nitrophenyl)-1,3-dioxane
SMILESO=[N+]([O-])c1cccc(C2OCCCO2)c1
InChIInChI=1S/C10H11NO4/c12-11(13)9-4-1-3-8(7-9)10-14-5-2-6-15-10/h1,3-4,7,10H,2,5-6H2
InChIKeyVQZDEWTWLOZYBX-UHFFFAOYSA-N
MW209.20 g/mol
LogP2.03
Rot. Bonds2

About 2-(3-nitrophenyl)-1,3-dioxane

2-(3-nitrophenyl)-1,3-dioxane (PubChem CID 698269) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-1,3-dioxane.

Molecular Properties

Compound Name2-(3-nitrophenyl)-1,3-dioxane
PubChem CID698269
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name2-(3-nitrophenyl)-1,3-dioxane
SMILESO=[N+]([O-])c1cccc(C2OCCCO2)c1
InChIInChI=1S/C10H11NO4/c12-11(13)9-4-1-3-8(7-9)10-14-5-2-6-15-10/h1,3-4,7,10H,2,5-6H2
InChIKeyVQZDEWTWLOZYBX-UHFFFAOYSA-N
XLogP2.03
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 52.03
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 2-(3-nitrophenyl)-1,3-dioxane?
The IUPAC name of 2-(3-nitrophenyl)-1,3-dioxane (CID 698269) is 2-(3-nitrophenyl)-1,3-dioxane.
What is the SMILES notation for 2-(3-nitrophenyl)-1,3-dioxane?
The canonical SMILES for 2-(3-nitrophenyl)-1,3-dioxane is O=[N+]([O-])c1cccc(C2OCCCO2)c1.
What is the InChIKey of 2-(3-nitrophenyl)-1,3-dioxane?
The InChIKey is VQZDEWTWLOZYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c12-11(13)9-4-1-3-8(7-9)10-14-5-2-6-15-10/h1,3-4,7,10H,2,5-6H2.
What are the key properties of 2-(3-nitrophenyl)-1,3-dioxane?
2-(3-nitrophenyl)-1,3-dioxane has a molecular weight of 209.20 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-1,3-dioxane is sourced from PubChem (CID 698269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).