(4E)-4-(dimethylaminomethylidene)-2-phenyl-1,3-oxazol-5-one

C12H12N2O2 — CID 704134

IUPAC(4E)-4-(dimethylaminomethylidene)-2-phenyl-1,3-oxazol-5-one
SMILESCN(C)/C=C1/N=C(c2ccccc2)OC1=O
InChIInChI=1S/C12H12N2O2/c1-14(2)8-10-12(15)16-11(13-10)9-6-4-3-5-7-9/h3-8H,1-2H3/b10-8+
InChIKeyGZJKBFRZBMYLAV-CSKARUKUSA-N
MW216.24 g/mol
LogP1.39
Rot. Bonds2

About (4E)-4-(dimethylaminomethylidene)-2-phenyl-1,3-oxazol-5-one

(4E)-4-(dimethylaminomethylidene)-2-phenyl-1,3-oxazol-5-one (PubChem CID 704134) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is (4E)-4-(dimethylaminomethylidene)-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-(dimethylaminomethylidene)-2-phenyl-1,3-oxazol-5-one
PubChem CID704134
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name(4E)-4-(dimethylaminomethylidene)-2-phenyl-1,3-oxazol-5-one
SMILESCN(C)/C=C1/N=C(c2ccccc2)OC1=O
InChIInChI=1S/C12H12N2O2/c1-14(2)8-10-12(15)16-11(13-10)9-6-4-3-5-7-9/h3-8H,1-2H3/b10-8+
InChIKeyGZJKBFRZBMYLAV-CSKARUKUSA-N
XLogP1.39
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-(dimethylaminomethylidene)-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-(dimethylaminomethylidene)-2-phenyl-1,3-oxazol-5-one (CID 704134) is (4E)-4-(dimethylaminomethylidene)-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-(dimethylaminomethylidene)-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-(dimethylaminomethylidene)-2-phenyl-1,3-oxazol-5-one is CN(C)/C=C1/N=C(c2ccccc2)OC1=O.
What is the InChIKey of (4E)-4-(dimethylaminomethylidene)-2-phenyl-1,3-oxazol-5-one?
The InChIKey is GZJKBFRZBMYLAV-CSKARUKUSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-14(2)8-10-12(15)16-11(13-10)9-6-4-3-5-7-9/h3-8H,1-2H3/b10-8+.
What are the key properties of (4E)-4-(dimethylaminomethylidene)-2-phenyl-1,3-oxazol-5-one?
(4E)-4-(dimethylaminomethylidene)-2-phenyl-1,3-oxazol-5-one has a molecular weight of 216.24 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(dimethylaminomethylidene)-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 704134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).