3-methyl-4-phenyl-4-prop-2-enyl-1,2-oxazol-5-one

C13H13NO2 — CID 102228138

IUPAC3-methyl-4-phenyl-4-prop-2-enyl-1,2-oxazol-5-one
SMILESC=CCC1(c2ccccc2)C(=O)ON=C1C
InChIInChI=1S/C13H13NO2/c1-3-9-13(10(2)14-16-12(13)15)11-7-5-4-6-8-11/h3-8H,1,9H2,2H3
InChIKeyBNJVUTLEUNXNLN-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.43
Rot. Bonds3

About 3-methyl-4-phenyl-4-prop-2-enyl-1,2-oxazol-5-one

3-methyl-4-phenyl-4-prop-2-enyl-1,2-oxazol-5-one (PubChem CID 102228138) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 3-methyl-4-phenyl-4-prop-2-enyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-methyl-4-phenyl-4-prop-2-enyl-1,2-oxazol-5-one
PubChem CID102228138
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name3-methyl-4-phenyl-4-prop-2-enyl-1,2-oxazol-5-one
SMILESC=CCC1(c2ccccc2)C(=O)ON=C1C
InChIInChI=1S/C13H13NO2/c1-3-9-13(10(2)14-16-12(13)15)11-7-5-4-6-8-11/h3-8H,1,9H2,2H3
InChIKeyBNJVUTLEUNXNLN-UHFFFAOYSA-N
XLogP2.43
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

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CID 5121496
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5-(4-phenylphenyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 3026925
4-benzyl-3-methyl-4-(2-methylprop-2-enyl)-1,2-oxazol-5-one
CID 102346983
(2S,3S)-3-methyl-2-phenyl-2-prop-2-enyloxirane
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(3R)-1-methyl-3-phenyl-3-prop-2-enylindole-2-thione
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2,6-dimethyl-4-phenyl-4-prop-2-enoxycyclohexa-2,5-dien-1-one
CID 102137689
2-oxo-5-phenyl-5-prop-2-enylfuran-3-carboxylic acid
CID 53423826
(3S,4R)-4-[(2R)-2-hydroxy-2-phenylethyl]-3-methyl-3-prop-2-enyloxetan-2-one
CID 102163320
ethyl (2S,4S)-5-oxo-2,4-diphenyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 11530420
5-ethyl-3-methyl-5-phenyl-4-prop-2-enylfuran-2-one
CID 11075631

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-phenyl-4-prop-2-enyl-1,2-oxazol-5-one?
The IUPAC name of 3-methyl-4-phenyl-4-prop-2-enyl-1,2-oxazol-5-one (CID 102228138) is 3-methyl-4-phenyl-4-prop-2-enyl-1,2-oxazol-5-one.
What is the SMILES notation for 3-methyl-4-phenyl-4-prop-2-enyl-1,2-oxazol-5-one?
The canonical SMILES for 3-methyl-4-phenyl-4-prop-2-enyl-1,2-oxazol-5-one is C=CCC1(c2ccccc2)C(=O)ON=C1C.
What is the InChIKey of 3-methyl-4-phenyl-4-prop-2-enyl-1,2-oxazol-5-one?
The InChIKey is BNJVUTLEUNXNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-3-9-13(10(2)14-16-12(13)15)11-7-5-4-6-8-11/h3-8H,1,9H2,2H3.
What are the key properties of 3-methyl-4-phenyl-4-prop-2-enyl-1,2-oxazol-5-one?
3-methyl-4-phenyl-4-prop-2-enyl-1,2-oxazol-5-one has a molecular weight of 215.25 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-phenyl-4-prop-2-enyl-1,2-oxazol-5-one is sourced from PubChem (CID 102228138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).