5-methyl-2-(2-phenylethynyl)-4,5-dihydro-1,3-oxazole

C12H11NO — CID 12590489

IUPAC5-methyl-2-(2-phenylethynyl)-4,5-dihydro-1,3-oxazole
SMILESCC1CN=C(C#Cc2ccccc2)O1
InChIInChI=1S/C12H11NO/c1-10-9-13-12(14-10)8-7-11-5-3-2-4-6-11/h2-6,10H,9H2,1H3
InChIKeyOZKDOFHUYKTJGT-UHFFFAOYSA-N
MW185.23 g/mol
LogP1.86
Rot. Bonds

About 5-methyl-2-(2-phenylethynyl)-4,5-dihydro-1,3-oxazole

5-methyl-2-(2-phenylethynyl)-4,5-dihydro-1,3-oxazole (PubChem CID 12590489) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 5-methyl-2-(2-phenylethynyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name5-methyl-2-(2-phenylethynyl)-4,5-dihydro-1,3-oxazole
PubChem CID12590489
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name5-methyl-2-(2-phenylethynyl)-4,5-dihydro-1,3-oxazole
SMILESCC1CN=C(C#Cc2ccccc2)O1
InChIInChI=1S/C12H11NO/c1-10-9-13-12(14-10)8-7-11-5-3-2-4-6-11/h2-6,10H,9H2,1H3
InChIKeyOZKDOFHUYKTJGT-UHFFFAOYSA-N
XLogP1.86
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-phenylethenyl]-4,5-dihydro-1,3-oxazole
CID 21893989
((4S,5S)-2-Phenylethynyl-5-vinyl-4,5-dihydro-oxazol-4-yl)-methanol
CID 44394682
5-Methyl-3-(3-phenylprop-2-yn-1-yl)-1,3-oxazolidine
CID 129872405
(4S,5R)-2-methyl-5-(2-phenylethynyl)-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazole
CID 134966853
2-Styryl-4,5-dihydrooxazole
CID 54104859
Oxazole, 2-ethenyl-4,5-dihydro-, polymer with ethenylbenzene
CID 66694655
2-Prop-1-en-2-yl-4,5-dihydro-1,3-oxazole;styrene
CID 66616964
5-Benzyl-2-methyl-4,5-dihydro-1,3-oxazole
CID 10535249
(1-Methoxy-3-phenylprop-2-ynylidene)-dimethylazanium
CID 14271271
N-[(2S)-1-methoxypropan-2-yl]-2-phenylbut-1-en-1-imine
CID 15577290
4,4-dimethyl-2-[1-(3-phenylprop-2-ynoxy)ethyl]-5H-1,3-oxazole
CID 10858130
4,4-dimethyl-2-(3-phenylprop-2-ynoxymethyl)-5H-1,3-oxazole
CID 10966739

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2-phenylethynyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 5-methyl-2-(2-phenylethynyl)-4,5-dihydro-1,3-oxazole (CID 12590489) is 5-methyl-2-(2-phenylethynyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 5-methyl-2-(2-phenylethynyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 5-methyl-2-(2-phenylethynyl)-4,5-dihydro-1,3-oxazole is CC1CN=C(C#Cc2ccccc2)O1.
What is the InChIKey of 5-methyl-2-(2-phenylethynyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is OZKDOFHUYKTJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO/c1-10-9-13-12(14-10)8-7-11-5-3-2-4-6-11/h2-6,10H,9H2,1H3.
What are the key properties of 5-methyl-2-(2-phenylethynyl)-4,5-dihydro-1,3-oxazole?
5-methyl-2-(2-phenylethynyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 185.23 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2-phenylethynyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 12590489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).