(4E)-3-methyl-4-(1-phenylethylidene)-1,2-oxazol-5-one

C12H11NO2 — CID 121015115

IUPAC(4E)-3-methyl-4-(1-phenylethylidene)-1,2-oxazol-5-one
SMILESCC1=NOC(=O)/C1=C(\C)c1ccccc1
InChIInChI=1S/C12H11NO2/c1-8(10-6-4-3-5-7-10)11-9(2)13-15-12(11)14/h3-7H,1-2H3/b11-8+
InChIKeyDSOIVVUZCKJHFN-DHZHZOJOSA-N
MW201.23 g/mol
LogP2.39
Rot. Bonds1

About (4E)-3-methyl-4-(1-phenylethylidene)-1,2-oxazol-5-one

(4E)-3-methyl-4-(1-phenylethylidene)-1,2-oxazol-5-one (PubChem CID 121015115) has the molecular formula C12H11NO2 and a molecular weight of 201.23 g/mol. Its IUPAC name is (4E)-3-methyl-4-(1-phenylethylidene)-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-3-methyl-4-(1-phenylethylidene)-1,2-oxazol-5-one
PubChem CID121015115
Molecular FormulaC12H11NO2
Molecular Weight201.23 g/mol
Exact Mass201.08
IUPAC Name(4E)-3-methyl-4-(1-phenylethylidene)-1,2-oxazol-5-one
SMILESCC1=NOC(=O)/C1=C(\C)c1ccccc1
InChIInChI=1S/C12H11NO2/c1-8(10-6-4-3-5-7-10)11-9(2)13-15-12(11)14/h3-7H,1-2H3/b11-8+
InChIKeyDSOIVVUZCKJHFN-DHZHZOJOSA-N
XLogP2.39
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-3-methyl-4-(1-phenylethylidene)-1,2-oxazol-5-one?
The IUPAC name of (4E)-3-methyl-4-(1-phenylethylidene)-1,2-oxazol-5-one (CID 121015115) is (4E)-3-methyl-4-(1-phenylethylidene)-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-3-methyl-4-(1-phenylethylidene)-1,2-oxazol-5-one?
The canonical SMILES for (4E)-3-methyl-4-(1-phenylethylidene)-1,2-oxazol-5-one is CC1=NOC(=O)/C1=C(\C)c1ccccc1.
What is the InChIKey of (4E)-3-methyl-4-(1-phenylethylidene)-1,2-oxazol-5-one?
The InChIKey is DSOIVVUZCKJHFN-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H11NO2/c1-8(10-6-4-3-5-7-10)11-9(2)13-15-12(11)14/h3-7H,1-2H3/b11-8+.
What are the key properties of (4E)-3-methyl-4-(1-phenylethylidene)-1,2-oxazol-5-one?
(4E)-3-methyl-4-(1-phenylethylidene)-1,2-oxazol-5-one has a molecular weight of 201.23 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-methyl-4-(1-phenylethylidene)-1,2-oxazol-5-one is sourced from PubChem (CID 121015115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).