(4S,5S)-5-(chloromethyl)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazole

C11H12ClNO — CID 127261803

IUPAC(4S,5S)-5-(chloromethyl)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazole
SMILESC[C@H]1C(c2ccccc2)=NO[C@@H]1CCl
InChIInChI=1S/C11H12ClNO/c1-8-10(7-12)14-13-11(8)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-,10-/m1/s1
InChIKeyXMSFCEWGLGSZMH-PSASIEDQSA-N
MW209.68 g/mol
LogP2.66
Rot. Bonds2

About (4S,5S)-5-(chloromethyl)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazole

(4S,5S)-5-(chloromethyl)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazole (PubChem CID 127261803) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is (4S,5S)-5-(chloromethyl)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(4S,5S)-5-(chloromethyl)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazole
PubChem CID127261803
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name(4S,5S)-5-(chloromethyl)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazole
SMILESC[C@H]1C(c2ccccc2)=NO[C@@H]1CCl
InChIInChI=1S/C11H12ClNO/c1-8-10(7-12)14-13-11(8)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-,10-/m1/s1
InChIKeyXMSFCEWGLGSZMH-PSASIEDQSA-N
XLogP2.66
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4S,5S)-5-(chloromethyl)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazole?
The IUPAC name of (4S,5S)-5-(chloromethyl)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazole (CID 127261803) is (4S,5S)-5-(chloromethyl)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (4S,5S)-5-(chloromethyl)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (4S,5S)-5-(chloromethyl)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazole is C[C@H]1C(c2ccccc2)=NO[C@@H]1CCl.
What is the InChIKey of (4S,5S)-5-(chloromethyl)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazole?
The InChIKey is XMSFCEWGLGSZMH-PSASIEDQSA-N. The full InChI is InChI=1S/C11H12ClNO/c1-8-10(7-12)14-13-11(8)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3/t8-,10-/m1/s1.
What are the key properties of (4S,5S)-5-(chloromethyl)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazole?
(4S,5S)-5-(chloromethyl)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazole has a molecular weight of 209.68 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(chloromethyl)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 127261803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).