1-[(2S)-2-(4-nitrophenyl)-1,3-oxazolidin-3-yl]ethanone

C11H12N2O4 — CID 743174

IUPAC1-[(2S)-2-(4-nitrophenyl)-1,3-oxazolidin-3-yl]ethanone
SMILESCC(=O)N1CCO[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O4/c1-8(14)12-6-7-17-11(12)9-2-4-10(5-3-9)13(15)16/h2-5,11H,6-7H2,1H3/t11-/m0/s1
InChIKeyHRJQIJAVTGRGGJ-NSHDSACASA-N
MW236.23 g/mol
LogP1.47
Rot. Bonds2

About 1-[(2S)-2-(4-nitrophenyl)-1,3-oxazolidin-3-yl]ethanone

1-[(2S)-2-(4-nitrophenyl)-1,3-oxazolidin-3-yl]ethanone (PubChem CID 743174) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 1-[(2S)-2-(4-nitrophenyl)-1,3-oxazolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(4-nitrophenyl)-1,3-oxazolidin-3-yl]ethanone
PubChem CID743174
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name1-[(2S)-2-(4-nitrophenyl)-1,3-oxazolidin-3-yl]ethanone
SMILESCC(=O)N1CCO[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O4/c1-8(14)12-6-7-17-11(12)9-2-4-10(5-3-9)13(15)16/h2-5,11H,6-7H2,1H3/t11-/m0/s1
InChIKeyHRJQIJAVTGRGGJ-NSHDSACASA-N
XLogP1.47
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

(2R)-4-tert-butyl-2-(4-nitrophenyl)morpholine
CID 67353124
[(3R,7aS)-3-(4-nitrophenyl)spiro[3,7-dihydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole-5,1'-cyclopentane]-7a-yl]methanol
CID 101051002
3,5,5-trimethyl-2-(4-nitrophenyl)-1,3-oxazinane
CID 23278525
2-(4-nitrophenyl)-1,3-dioxepane
CID 12562261
1-[3,3-difluoro-4-(4-nitrophenyl)piperidin-1-yl]ethanone
CID 156516055
1-[6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 2828613
1-[(2R,3R)-3-(4-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]ethanone
CID 788157
(2S)-4-(4-nitrophenyl)morpholine-2-carboxamide
CID 94375145
2-methyl-4-(4-nitrophenyl)morpholine
CID 71113420
1-[2-(4-chlorophenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352302
4-(4-nitrophenyl)-1-sulfanylpiperidine
CID 175488056
1-[(2S,3R)-3-methyl-2-phenylmorpholin-4-yl]ethanone
CID 92843868

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-nitrophenyl)-1,3-oxazolidin-3-yl]ethanone?
The IUPAC name of 1-[(2S)-2-(4-nitrophenyl)-1,3-oxazolidin-3-yl]ethanone (CID 743174) is 1-[(2S)-2-(4-nitrophenyl)-1,3-oxazolidin-3-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-(4-nitrophenyl)-1,3-oxazolidin-3-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-(4-nitrophenyl)-1,3-oxazolidin-3-yl]ethanone is CC(=O)N1CCO[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(2S)-2-(4-nitrophenyl)-1,3-oxazolidin-3-yl]ethanone?
The InChIKey is HRJQIJAVTGRGGJ-NSHDSACASA-N. The full InChI is InChI=1S/C11H12N2O4/c1-8(14)12-6-7-17-11(12)9-2-4-10(5-3-9)13(15)16/h2-5,11H,6-7H2,1H3/t11-/m0/s1.
What are the key properties of 1-[(2S)-2-(4-nitrophenyl)-1,3-oxazolidin-3-yl]ethanone?
1-[(2S)-2-(4-nitrophenyl)-1,3-oxazolidin-3-yl]ethanone has a molecular weight of 236.23 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-nitrophenyl)-1,3-oxazolidin-3-yl]ethanone is sourced from PubChem (CID 743174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).