5-(chloromethyl)-2-phenyl-1,3-oxazolidin-3-ium

C10H13ClNO+ — CID 5226667

IUPAC5-(chloromethyl)-2-phenyl-1,3-oxazolidin-3-ium
SMILESClCC1C[NH2+]C(c2ccccc2)O1
InChIInChI=1S/C10H12ClNO/c11-6-9-7-12-10(13-9)8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2/p+1
InChIKeyMYTJGIQZYJQZNI-UHFFFAOYSA-O
MW198.67 g/mol
LogP0.89
Rot. Bonds2

About 5-(chloromethyl)-2-phenyl-1,3-oxazolidin-3-ium

5-(chloromethyl)-2-phenyl-1,3-oxazolidin-3-ium (PubChem CID 5226667) has the molecular formula C10H13ClNO+ and a molecular weight of 198.67 g/mol. Its IUPAC name is 5-(chloromethyl)-2-phenyl-1,3-oxazolidin-3-ium.

Molecular Properties

Compound Name5-(chloromethyl)-2-phenyl-1,3-oxazolidin-3-ium
PubChem CID5226667
Molecular FormulaC10H13ClNO+
Molecular Weight198.67 g/mol
Exact Mass198.07
IUPAC Name5-(chloromethyl)-2-phenyl-1,3-oxazolidin-3-ium
SMILESClCC1C[NH2+]C(c2ccccc2)O1
InChIInChI=1S/C10H12ClNO/c11-6-9-7-12-10(13-9)8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2/p+1
InChIKeyMYTJGIQZYJQZNI-UHFFFAOYSA-O
XLogP0.89
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.67
LogP ≤ 50.89
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 5-(chloromethyl)-2-phenyl-1,3-oxazolidin-3-ium?
The IUPAC name of 5-(chloromethyl)-2-phenyl-1,3-oxazolidin-3-ium (CID 5226667) is 5-(chloromethyl)-2-phenyl-1,3-oxazolidin-3-ium.
What is the SMILES notation for 5-(chloromethyl)-2-phenyl-1,3-oxazolidin-3-ium?
The canonical SMILES for 5-(chloromethyl)-2-phenyl-1,3-oxazolidin-3-ium is ClCC1C[NH2+]C(c2ccccc2)O1.
What is the InChIKey of 5-(chloromethyl)-2-phenyl-1,3-oxazolidin-3-ium?
The InChIKey is MYTJGIQZYJQZNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H12ClNO/c11-6-9-7-12-10(13-9)8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2/p+1.
What are the key properties of 5-(chloromethyl)-2-phenyl-1,3-oxazolidin-3-ium?
5-(chloromethyl)-2-phenyl-1,3-oxazolidin-3-ium has a molecular weight of 198.67 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-phenyl-1,3-oxazolidin-3-ium is sourced from PubChem (CID 5226667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).