(4S,5R)-5-(chloromethyl)-4-[(4-nitrophenyl)methyl]-1,3-oxazolidin-2-one

C11H11ClN2O4 — CID 71473848

IUPAC(4S,5R)-5-(chloromethyl)-4-[(4-nitrophenyl)methyl]-1,3-oxazolidin-2-one
SMILESO=C1N[C@@H](Cc2ccc([N+](=O)[O-])cc2)[C@H](CCl)O1
InChIInChI=1S/C11H11ClN2O4/c12-6-10-9(13-11(15)18-10)5-7-1-3-8(4-2-7)14(16)17/h1-4,9-10H,5-6H2,(H,13,15)/t9-,10-/m0/s1
InChIKeyGXAONBLAOHQICY-UWVGGRQHSA-N
MW270.67 g/mol
LogP1.85
Rot. Bonds4

About (4S,5R)-5-(chloromethyl)-4-[(4-nitrophenyl)methyl]-1,3-oxazolidin-2-one

(4S,5R)-5-(chloromethyl)-4-[(4-nitrophenyl)methyl]-1,3-oxazolidin-2-one (PubChem CID 71473848) has the molecular formula C11H11ClN2O4 and a molecular weight of 270.67 g/mol. Its IUPAC name is (4S,5R)-5-(chloromethyl)-4-[(4-nitrophenyl)methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-(chloromethyl)-4-[(4-nitrophenyl)methyl]-1,3-oxazolidin-2-one
PubChem CID71473848
Molecular FormulaC11H11ClN2O4
Molecular Weight270.67 g/mol
Exact Mass270.04
IUPAC Name(4S,5R)-5-(chloromethyl)-4-[(4-nitrophenyl)methyl]-1,3-oxazolidin-2-one
SMILESO=C1N[C@@H](Cc2ccc([N+](=O)[O-])cc2)[C@H](CCl)O1
InChIInChI=1S/C11H11ClN2O4/c12-6-10-9(13-11(15)18-10)5-7-1-3-8(4-2-7)14(16)17/h1-4,9-10H,5-6H2,(H,13,15)/t9-,10-/m0/s1
InChIKeyGXAONBLAOHQICY-UWVGGRQHSA-N
XLogP1.85
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-nitrophenyl)methyl]-1,3-dioxane-4,6-dione
CID 158661282
(2S)-2-[(4-nitrophenyl)methyl]azetidine
CID 118903404
(2S)-2-[(4-nitrophenyl)methyl]aziridine
CID 89033647
(4S,5R)-4-methyl-5-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 13307960
1-[(2-chlorocyclohexyl)methyl]-4-nitrobenzene
CID 55207732
1-chloro-2-[(4-nitrophenyl)methyl]cycloheptane
CID 63459674
4-[(4-nitrophenyl)methyl]thiolan-3-one
CID 83195434
5-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 12830996
azane;1-ethyl-4-nitrobenzene
CID 19043225
5-[(2S)-2-amino-3-phenylpropyl]-4-benzyl-1,3-oxazolidin-2-one
CID 67959001
cis-(1R,2S)-2-[(4-nitrophenyl)methyl]cyclohexan-1-ol
CID 22878261
2-amino-4-[(4-nitrophenyl)methyl]-1,4-dihydroimidazol-5-one
CID 11128220

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-(chloromethyl)-4-[(4-nitrophenyl)methyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-(chloromethyl)-4-[(4-nitrophenyl)methyl]-1,3-oxazolidin-2-one (CID 71473848) is (4S,5R)-5-(chloromethyl)-4-[(4-nitrophenyl)methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-(chloromethyl)-4-[(4-nitrophenyl)methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-(chloromethyl)-4-[(4-nitrophenyl)methyl]-1,3-oxazolidin-2-one is O=C1N[C@@H](Cc2ccc([N+](=O)[O-])cc2)[C@H](CCl)O1.
What is the InChIKey of (4S,5R)-5-(chloromethyl)-4-[(4-nitrophenyl)methyl]-1,3-oxazolidin-2-one?
The InChIKey is GXAONBLAOHQICY-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H11ClN2O4/c12-6-10-9(13-11(15)18-10)5-7-1-3-8(4-2-7)14(16)17/h1-4,9-10H,5-6H2,(H,13,15)/t9-,10-/m0/s1.
What are the key properties of (4S,5R)-5-(chloromethyl)-4-[(4-nitrophenyl)methyl]-1,3-oxazolidin-2-one?
(4S,5R)-5-(chloromethyl)-4-[(4-nitrophenyl)methyl]-1,3-oxazolidin-2-one has a molecular weight of 270.67 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-(chloromethyl)-4-[(4-nitrophenyl)methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 71473848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).