(2S,4S)-2-(4-nitrophenyl)-3-nitroso-4-phenyl-1,3-oxazolidine

C15H13N3O4 — CID 102477658

IUPAC(2S,4S)-2-(4-nitrophenyl)-3-nitroso-4-phenyl-1,3-oxazolidine
SMILESO=NN1[C@@H](c2ccccc2)CO[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13N3O4/c19-16-17-14(11-4-2-1-3-5-11)10-22-15(17)12-6-8-13(9-7-12)18(20)21/h1-9,14-15H,10H2/t14-,15+/m1/s1
InChIKeyXCPSEKSZIZECMA-CABCVRRESA-N
MW299.29 g/mol
LogP3.35
Rot. Bonds4

About (2S,4S)-2-(4-nitrophenyl)-3-nitroso-4-phenyl-1,3-oxazolidine

(2S,4S)-2-(4-nitrophenyl)-3-nitroso-4-phenyl-1,3-oxazolidine (PubChem CID 102477658) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is (2S,4S)-2-(4-nitrophenyl)-3-nitroso-4-phenyl-1,3-oxazolidine.

Molecular Properties

Compound Name(2S,4S)-2-(4-nitrophenyl)-3-nitroso-4-phenyl-1,3-oxazolidine
PubChem CID102477658
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Name(2S,4S)-2-(4-nitrophenyl)-3-nitroso-4-phenyl-1,3-oxazolidine
SMILESO=NN1[C@@H](c2ccccc2)CO[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13N3O4/c19-16-17-14(11-4-2-1-3-5-11)10-22-15(17)12-6-8-13(9-7-12)18(20)21/h1-9,14-15H,10H2/t14-,15+/m1/s1
InChIKeyXCPSEKSZIZECMA-CABCVRRESA-N
XLogP3.35
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-2-(4-methoxyphenyl)-3-nitroso-4-phenyl-1,3-oxazolidine
CID 102477659
(7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazole-5,7-dione
CID 67924901
4-ethyl-3-nitroso-2-phenyl-1,3-oxazolidine
CID 45094832
1,4-bis(4-nitrophenyl)-2,5-diphenylpiperazine
CID 101127745
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
[3,5-bis(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-7-yl]methanol
CID 20849827
(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane
CID 100817075
(2R)-1-(4-nitrophenyl)sulfonyl-2-phenylaziridine
CID 11150856
1-benzyl-2-(4-nitrophenyl)aziridine
CID 11368817
tert-butyl-[3-(4-nitrophenyl)oxaziridin-2-yl]-diphenylsilane
CID 71517775
(4-nitrophenyl)-phenyldiazene
CID 17222
1-nitroso-2,6-diphenylpiperidin-4-one
CID 14663661

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(4-nitrophenyl)-3-nitroso-4-phenyl-1,3-oxazolidine?
The IUPAC name of (2S,4S)-2-(4-nitrophenyl)-3-nitroso-4-phenyl-1,3-oxazolidine (CID 102477658) is (2S,4S)-2-(4-nitrophenyl)-3-nitroso-4-phenyl-1,3-oxazolidine.
What is the SMILES notation for (2S,4S)-2-(4-nitrophenyl)-3-nitroso-4-phenyl-1,3-oxazolidine?
The canonical SMILES for (2S,4S)-2-(4-nitrophenyl)-3-nitroso-4-phenyl-1,3-oxazolidine is O=NN1[C@@H](c2ccccc2)CO[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S,4S)-2-(4-nitrophenyl)-3-nitroso-4-phenyl-1,3-oxazolidine?
The InChIKey is XCPSEKSZIZECMA-CABCVRRESA-N. The full InChI is InChI=1S/C15H13N3O4/c19-16-17-14(11-4-2-1-3-5-11)10-22-15(17)12-6-8-13(9-7-12)18(20)21/h1-9,14-15H,10H2/t14-,15+/m1/s1.
What are the key properties of (2S,4S)-2-(4-nitrophenyl)-3-nitroso-4-phenyl-1,3-oxazolidine?
(2S,4S)-2-(4-nitrophenyl)-3-nitroso-4-phenyl-1,3-oxazolidine has a molecular weight of 299.29 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(4-nitrophenyl)-3-nitroso-4-phenyl-1,3-oxazolidine is sourced from PubChem (CID 102477658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).