3-(6-nitro-1,3-benzodioxol-5-yl)-1,3-oxazolidin-2-one

C10H8N2O6 — CID 16766244

IUPAC3-(6-nitro-1,3-benzodioxol-5-yl)-1,3-oxazolidin-2-one
SMILESO=C1OCCN1c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C10H8N2O6/c13-10-11(1-2-16-10)6-3-8-9(18-5-17-8)4-7(6)12(14)15/h3-4H,1-2,5H2
InChIKeyCLBIAIVJZNKTKZ-UHFFFAOYSA-N
MW252.18 g/mol
LogP1.28
Rot. Bonds2

About 3-(6-nitro-1,3-benzodioxol-5-yl)-1,3-oxazolidin-2-one

3-(6-nitro-1,3-benzodioxol-5-yl)-1,3-oxazolidin-2-one (PubChem CID 16766244) has the molecular formula C10H8N2O6 and a molecular weight of 252.18 g/mol. Its IUPAC name is 3-(6-nitro-1,3-benzodioxol-5-yl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-(6-nitro-1,3-benzodioxol-5-yl)-1,3-oxazolidin-2-one
PubChem CID16766244
Molecular FormulaC10H8N2O6
Molecular Weight252.18 g/mol
Exact Mass252.04
IUPAC Name3-(6-nitro-1,3-benzodioxol-5-yl)-1,3-oxazolidin-2-one
SMILESO=C1OCCN1c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C10H8N2O6/c13-10-11(1-2-16-10)6-3-8-9(18-5-17-8)4-7(6)12(14)15/h3-4H,1-2,5H2
InChIKeyCLBIAIVJZNKTKZ-UHFFFAOYSA-N
XLogP1.28
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.18
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(6-nitro-1,3-benzodioxol-5-yl)-1,3-oxazolidin-2-one?
The IUPAC name of 3-(6-nitro-1,3-benzodioxol-5-yl)-1,3-oxazolidin-2-one (CID 16766244) is 3-(6-nitro-1,3-benzodioxol-5-yl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-(6-nitro-1,3-benzodioxol-5-yl)-1,3-oxazolidin-2-one?
The canonical SMILES for 3-(6-nitro-1,3-benzodioxol-5-yl)-1,3-oxazolidin-2-one is O=C1OCCN1c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 3-(6-nitro-1,3-benzodioxol-5-yl)-1,3-oxazolidin-2-one?
The InChIKey is CLBIAIVJZNKTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O6/c13-10-11(1-2-16-10)6-3-8-9(18-5-17-8)4-7(6)12(14)15/h3-4H,1-2,5H2.
What are the key properties of 3-(6-nitro-1,3-benzodioxol-5-yl)-1,3-oxazolidin-2-one?
3-(6-nitro-1,3-benzodioxol-5-yl)-1,3-oxazolidin-2-one has a molecular weight of 252.18 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-nitro-1,3-benzodioxol-5-yl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 16766244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).