3,3-dimethyl-2-(2-nitrophenyl)-1,3-oxazolidin-3-ium

C11H15N2O3+ — CID 19887721

IUPAC3,3-dimethyl-2-(2-nitrophenyl)-1,3-oxazolidin-3-ium
SMILESC[N+]1(C)CCOC1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H15N2O3/c1-13(2)7-8-16-11(13)9-5-3-4-6-10(9)12(14)15/h3-6,11H,7-8H2,1-2H3/q+1
InChIKeyHJDFTUZHAZHBLD-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.70
Rot. Bonds2

About 3,3-dimethyl-2-(2-nitrophenyl)-1,3-oxazolidin-3-ium

3,3-dimethyl-2-(2-nitrophenyl)-1,3-oxazolidin-3-ium (PubChem CID 19887721) has the molecular formula C11H15N2O3+ and a molecular weight of 223.25 g/mol. Its IUPAC name is 3,3-dimethyl-2-(2-nitrophenyl)-1,3-oxazolidin-3-ium.

Molecular Properties

Compound Name3,3-dimethyl-2-(2-nitrophenyl)-1,3-oxazolidin-3-ium
PubChem CID19887721
Molecular FormulaC11H15N2O3+
Molecular Weight223.25 g/mol
Exact Mass223.11
IUPAC Name3,3-dimethyl-2-(2-nitrophenyl)-1,3-oxazolidin-3-ium
SMILESC[N+]1(C)CCOC1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H15N2O3/c1-13(2)7-8-16-11(13)9-5-3-4-6-10(9)12(14)15/h3-6,11H,7-8H2,1-2H3/q+1
InChIKeyHJDFTUZHAZHBLD-UHFFFAOYSA-N
XLogP1.70
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(2-nitrophenyl)-1,3-oxazolidin-3-ium?
The IUPAC name of 3,3-dimethyl-2-(2-nitrophenyl)-1,3-oxazolidin-3-ium (CID 19887721) is 3,3-dimethyl-2-(2-nitrophenyl)-1,3-oxazolidin-3-ium.
What is the SMILES notation for 3,3-dimethyl-2-(2-nitrophenyl)-1,3-oxazolidin-3-ium?
The canonical SMILES for 3,3-dimethyl-2-(2-nitrophenyl)-1,3-oxazolidin-3-ium is C[N+]1(C)CCOC1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3,3-dimethyl-2-(2-nitrophenyl)-1,3-oxazolidin-3-ium?
The InChIKey is HJDFTUZHAZHBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N2O3/c1-13(2)7-8-16-11(13)9-5-3-4-6-10(9)12(14)15/h3-6,11H,7-8H2,1-2H3/q+1.
What are the key properties of 3,3-dimethyl-2-(2-nitrophenyl)-1,3-oxazolidin-3-ium?
3,3-dimethyl-2-(2-nitrophenyl)-1,3-oxazolidin-3-ium has a molecular weight of 223.25 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(2-nitrophenyl)-1,3-oxazolidin-3-ium is sourced from PubChem (CID 19887721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).