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

C11H12ClNO — CID 12533400

IUPAC5-(chloromethyl)-5-methyl-3-phenyl-4H-1,2-oxazole
SMILESCC1(CCl)CC(c2ccccc2)=NO1
InChIInChI=1S/C11H12ClNO/c1-11(8-12)7-10(13-14-11)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyAKUKOFKLSGIVPX-UHFFFAOYSA-N
MW209.68 g/mol
LogP2.81
Rot. Bonds2

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

5-(chloromethyl)-5-methyl-3-phenyl-4H-1,2-oxazole (PubChem CID 12533400) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is 5-(chloromethyl)-5-methyl-3-phenyl-4H-1,2-oxazole.

Molecular Properties

Compound Name5-(chloromethyl)-5-methyl-3-phenyl-4H-1,2-oxazole
PubChem CID12533400
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name5-(chloromethyl)-5-methyl-3-phenyl-4H-1,2-oxazole
SMILESCC1(CCl)CC(c2ccccc2)=NO1
InChIInChI=1S/C11H12ClNO/c1-11(8-12)7-10(13-14-11)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyAKUKOFKLSGIVPX-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3-(4-methylphenyl)-5-phenyl-4H-1,2-oxazole
CID 58473804
(5R)-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxylate
CID 7446724
(5R)-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide
CID 95051942
4-[5-(aminomethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenol
CID 136765444
5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide
CID 53016965
(3,5-diphenyl-4H-1,2-oxazol-5-yl)methanol
CID 14688929
(5R)-N,5-dimethyl-3-phenyl-4H-1,2-oxazole-5-carboxamide
CID 95051944
3-phenyl-5-(2-phenylethyl)-4H-1,2-oxazol-5-ol
CID 12028159
(3aS,6aS)-3a,6a-dimethyl-2,5-diphenyl-3,6-dihydropyrrolo[3,2-b]pyrrole
CID 134916558
(5S)-5-methyl-3-phenyl-N-(2-phenylethyl)-4H-1,2-oxazole-5-carboxamide
CID 97465490
(5S)-N-(3-methoxypropyl)-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide
CID 97465461
5-amino-3-phenyl-4H-1,2-oxazole-5-carboxylic acid
CID 11790369

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-5-methyl-3-phenyl-4H-1,2-oxazole?
The IUPAC name of 5-(chloromethyl)-5-methyl-3-phenyl-4H-1,2-oxazole (CID 12533400) is 5-(chloromethyl)-5-methyl-3-phenyl-4H-1,2-oxazole.
What is the SMILES notation for 5-(chloromethyl)-5-methyl-3-phenyl-4H-1,2-oxazole?
The canonical SMILES for 5-(chloromethyl)-5-methyl-3-phenyl-4H-1,2-oxazole is CC1(CCl)CC(c2ccccc2)=NO1.
What is the InChIKey of 5-(chloromethyl)-5-methyl-3-phenyl-4H-1,2-oxazole?
The InChIKey is AKUKOFKLSGIVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO/c1-11(8-12)7-10(13-14-11)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3.
What are the key properties of 5-(chloromethyl)-5-methyl-3-phenyl-4H-1,2-oxazole?
5-(chloromethyl)-5-methyl-3-phenyl-4H-1,2-oxazole has a molecular weight of 209.68 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-5-methyl-3-phenyl-4H-1,2-oxazole is sourced from PubChem (CID 12533400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).