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

C18H18N2O5 — CID 11198650

IUPAC[3-(4-nitrophenyl)-2-phenyl-1,2-oxazolidin-5-yl]methyl acetate
SMILESCC(=O)OCC1CC(c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)O1
InChIInChI=1S/C18H18N2O5/c1-13(21)24-12-17-11-18(14-7-9-16(10-8-14)20(22)23)19(25-17)15-5-3-2-4-6-15/h2-10,17-18H,11-12H2,1H3
InChIKeyRYOJETPCNBMHQV-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.41
Rot. Bonds5

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

[3-(4-nitrophenyl)-2-phenyl-1,2-oxazolidin-5-yl]methyl acetate (PubChem CID 11198650) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is [3-(4-nitrophenyl)-2-phenyl-1,2-oxazolidin-5-yl]methyl acetate.

Molecular Properties

Compound Name[3-(4-nitrophenyl)-2-phenyl-1,2-oxazolidin-5-yl]methyl acetate
PubChem CID11198650
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name[3-(4-nitrophenyl)-2-phenyl-1,2-oxazolidin-5-yl]methyl acetate
SMILESCC(=O)OCC1CC(c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)O1
InChIInChI=1S/C18H18N2O5/c1-13(21)24-12-17-11-18(14-7-9-16(10-8-14)20(22)23)19(25-17)15-5-3-2-4-6-15/h2-10,17-18H,11-12H2,1H3
InChIKeyRYOJETPCNBMHQV-UHFFFAOYSA-N
XLogP3.41
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.41
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]methyl acetate?
The IUPAC name of [3-(4-nitrophenyl)-2-phenyl-1,2-oxazolidin-5-yl]methyl acetate (CID 11198650) is [3-(4-nitrophenyl)-2-phenyl-1,2-oxazolidin-5-yl]methyl acetate.
What is the SMILES notation for [3-(4-nitrophenyl)-2-phenyl-1,2-oxazolidin-5-yl]methyl acetate?
The canonical SMILES for [3-(4-nitrophenyl)-2-phenyl-1,2-oxazolidin-5-yl]methyl acetate is CC(=O)OCC1CC(c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)O1.
What is the InChIKey of [3-(4-nitrophenyl)-2-phenyl-1,2-oxazolidin-5-yl]methyl acetate?
The InChIKey is RYOJETPCNBMHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-13(21)24-12-17-11-18(14-7-9-16(10-8-14)20(22)23)19(25-17)15-5-3-2-4-6-15/h2-10,17-18H,11-12H2,1H3.
What are the key properties of [3-(4-nitrophenyl)-2-phenyl-1,2-oxazolidin-5-yl]methyl acetate?
[3-(4-nitrophenyl)-2-phenyl-1,2-oxazolidin-5-yl]methyl acetate has a molecular weight of 342.35 g/mol, XLogP of 3.41, 5 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]methyl acetate is sourced from PubChem (CID 11198650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).