(2S,5R)-5-(chloromethyl)-2-(4-chlorophenyl)-1,3-oxazolidin-3-ium

C10H12Cl2NO+ — CID 7127704

IUPAC(2S,5R)-5-(chloromethyl)-2-(4-chlorophenyl)-1,3-oxazolidin-3-ium
SMILESClC[C@H]1C[NH2+][C@H](c2ccc(Cl)cc2)O1
InChIInChI=1S/C10H11Cl2NO/c11-5-9-6-13-10(14-9)7-1-3-8(12)4-2-7/h1-4,9-10,13H,5-6H2/p+1/t9-,10-/m0/s1
InChIKeyXJJPFRUMIOXIRJ-UWVGGRQHSA-O
MW233.12 g/mol
LogP1.54
Rot. Bonds2

About (2S,5R)-5-(chloromethyl)-2-(4-chlorophenyl)-1,3-oxazolidin-3-ium

(2S,5R)-5-(chloromethyl)-2-(4-chlorophenyl)-1,3-oxazolidin-3-ium (PubChem CID 7127704) has the molecular formula C10H12Cl2NO+ and a molecular weight of 233.12 g/mol. Its IUPAC name is (2S,5R)-5-(chloromethyl)-2-(4-chlorophenyl)-1,3-oxazolidin-3-ium.

Molecular Properties

Compound Name(2S,5R)-5-(chloromethyl)-2-(4-chlorophenyl)-1,3-oxazolidin-3-ium
PubChem CID7127704
Molecular FormulaC10H12Cl2NO+
Molecular Weight233.12 g/mol
Exact Mass232.03
IUPAC Name(2S,5R)-5-(chloromethyl)-2-(4-chlorophenyl)-1,3-oxazolidin-3-ium
SMILESClC[C@H]1C[NH2+][C@H](c2ccc(Cl)cc2)O1
InChIInChI=1S/C10H11Cl2NO/c11-5-9-6-13-10(14-9)7-1-3-8(12)4-2-7/h1-4,9-10,13H,5-6H2/p+1/t9-,10-/m0/s1
InChIKeyXJJPFRUMIOXIRJ-UWVGGRQHSA-O
XLogP1.54
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.12
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(chloromethyl)-2-(4-chlorophenyl)-1,3-oxazolidin-3-ium?
The IUPAC name of (2S,5R)-5-(chloromethyl)-2-(4-chlorophenyl)-1,3-oxazolidin-3-ium (CID 7127704) is (2S,5R)-5-(chloromethyl)-2-(4-chlorophenyl)-1,3-oxazolidin-3-ium.
What is the SMILES notation for (2S,5R)-5-(chloromethyl)-2-(4-chlorophenyl)-1,3-oxazolidin-3-ium?
The canonical SMILES for (2S,5R)-5-(chloromethyl)-2-(4-chlorophenyl)-1,3-oxazolidin-3-ium is ClC[C@H]1C[NH2+][C@H](c2ccc(Cl)cc2)O1.
What is the InChIKey of (2S,5R)-5-(chloromethyl)-2-(4-chlorophenyl)-1,3-oxazolidin-3-ium?
The InChIKey is XJJPFRUMIOXIRJ-UWVGGRQHSA-O. The full InChI is InChI=1S/C10H11Cl2NO/c11-5-9-6-13-10(14-9)7-1-3-8(12)4-2-7/h1-4,9-10,13H,5-6H2/p+1/t9-,10-/m0/s1.
What are the key properties of (2S,5R)-5-(chloromethyl)-2-(4-chlorophenyl)-1,3-oxazolidin-3-ium?
(2S,5R)-5-(chloromethyl)-2-(4-chlorophenyl)-1,3-oxazolidin-3-ium has a molecular weight of 233.12 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(chloromethyl)-2-(4-chlorophenyl)-1,3-oxazolidin-3-ium is sourced from PubChem (CID 7127704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).