[3-(4-nitrophenyl)-2-phenyl-1,2-oxazolidin-5-yl] acetate

C17H16N2O5 — CID 5260094

IUPAC[3-(4-nitrophenyl)-2-phenyl-1,2-oxazolidin-5-yl] acetate
SMILESCC(=O)OC1CC(c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)O1
InChIInChI=1S/C17H16N2O5/c1-12(20)23-17-11-16(13-7-9-15(10-8-13)19(21)22)18(24-17)14-5-3-2-4-6-14/h2-10,16-17H,11H2,1H3
InChIKeyYQUHBCMONFUEMN-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.37
Rot. Bonds4

About [3-(4-nitrophenyl)-2-phenyl-1,2-oxazolidin-5-yl] acetate

[3-(4-nitrophenyl)-2-phenyl-1,2-oxazolidin-5-yl] acetate (PubChem CID 5260094) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is [3-(4-nitrophenyl)-2-phenyl-1,2-oxazolidin-5-yl] acetate.

Molecular Properties

Compound Name[3-(4-nitrophenyl)-2-phenyl-1,2-oxazolidin-5-yl] acetate
PubChem CID5260094
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name[3-(4-nitrophenyl)-2-phenyl-1,2-oxazolidin-5-yl] acetate
SMILESCC(=O)OC1CC(c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)O1
InChIInChI=1S/C17H16N2O5/c1-12(20)23-17-11-16(13-7-9-15(10-8-13)19(21)22)18(24-17)14-5-3-2-4-6-14/h2-10,16-17H,11H2,1H3
InChIKeyYQUHBCMONFUEMN-UHFFFAOYSA-N
XLogP3.37
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.37
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-(4-nitrophenyl)-2-phenyl-1,2-oxazolidin-5-yl] acetate?
The IUPAC name of [3-(4-nitrophenyl)-2-phenyl-1,2-oxazolidin-5-yl] acetate (CID 5260094) is [3-(4-nitrophenyl)-2-phenyl-1,2-oxazolidin-5-yl] acetate.
What is the SMILES notation for [3-(4-nitrophenyl)-2-phenyl-1,2-oxazolidin-5-yl] acetate?
The canonical SMILES for [3-(4-nitrophenyl)-2-phenyl-1,2-oxazolidin-5-yl] acetate is CC(=O)OC1CC(c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)O1.
What is the InChIKey of [3-(4-nitrophenyl)-2-phenyl-1,2-oxazolidin-5-yl] acetate?
The InChIKey is YQUHBCMONFUEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-12(20)23-17-11-16(13-7-9-15(10-8-13)19(21)22)18(24-17)14-5-3-2-4-6-14/h2-10,16-17H,11H2,1H3.
What are the key properties of [3-(4-nitrophenyl)-2-phenyl-1,2-oxazolidin-5-yl] acetate?
[3-(4-nitrophenyl)-2-phenyl-1,2-oxazolidin-5-yl] acetate has a molecular weight of 328.32 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-nitrophenyl)-2-phenyl-1,2-oxazolidin-5-yl] acetate is sourced from PubChem (CID 5260094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).