(4E)-4-[2-(dimethylamino)ethylidene]-2-methyl-1,3-oxazol-5-one

C8H12N2O2 — CID 66889300

IUPAC(4E)-4-[2-(dimethylamino)ethylidene]-2-methyl-1,3-oxazol-5-one
SMILESCC1=N/C(=C/CN(C)C)C(=O)O1
InChIInChI=1S/C8H12N2O2/c1-6-9-7(8(11)12-6)4-5-10(2)3/h4H,5H2,1-3H3/b7-4+
InChIKeyCDEMQWSACQJBDE-QPJJXVBHSA-N
MW168.20 g/mol
LogP0.41
Rot. Bonds2

About (4E)-4-[2-(dimethylamino)ethylidene]-2-methyl-1,3-oxazol-5-one

(4E)-4-[2-(dimethylamino)ethylidene]-2-methyl-1,3-oxazol-5-one (PubChem CID 66889300) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is (4E)-4-[2-(dimethylamino)ethylidene]-2-methyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[2-(dimethylamino)ethylidene]-2-methyl-1,3-oxazol-5-one
PubChem CID66889300
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name(4E)-4-[2-(dimethylamino)ethylidene]-2-methyl-1,3-oxazol-5-one
SMILESCC1=N/C(=C/CN(C)C)C(=O)O1
InChIInChI=1S/C8H12N2O2/c1-6-9-7(8(11)12-6)4-5-10(2)3/h4H,5H2,1-3H3/b7-4+
InChIKeyCDEMQWSACQJBDE-QPJJXVBHSA-N
XLogP0.41
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.41
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-[2-(dimethylamino)ethylidene]-2-methyl-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[2-(dimethylamino)ethylidene]-2-methyl-1,3-oxazol-5-one (CID 66889300) is (4E)-4-[2-(dimethylamino)ethylidene]-2-methyl-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[2-(dimethylamino)ethylidene]-2-methyl-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[2-(dimethylamino)ethylidene]-2-methyl-1,3-oxazol-5-one is CC1=N/C(=C/CN(C)C)C(=O)O1.
What is the InChIKey of (4E)-4-[2-(dimethylamino)ethylidene]-2-methyl-1,3-oxazol-5-one?
The InChIKey is CDEMQWSACQJBDE-QPJJXVBHSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-6-9-7(8(11)12-6)4-5-10(2)3/h4H,5H2,1-3H3/b7-4+.
What are the key properties of (4E)-4-[2-(dimethylamino)ethylidene]-2-methyl-1,3-oxazol-5-one?
(4E)-4-[2-(dimethylamino)ethylidene]-2-methyl-1,3-oxazol-5-one has a molecular weight of 168.20 g/mol, XLogP of 0.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[2-(dimethylamino)ethylidene]-2-methyl-1,3-oxazol-5-one is sourced from PubChem (CID 66889300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).