4-(dimethylaminomethylidene)-2-prop-2-enyl-1,3-oxazol-5-one

C9H12N2O2 — CID 69217965

IUPAC4-(dimethylaminomethylidene)-2-prop-2-enyl-1,3-oxazol-5-one
SMILESC=CCC1=NC(=CN(C)C)C(=O)O1
InChIInChI=1S/C9H12N2O2/c1-4-5-8-10-7(6-11(2)3)9(12)13-8/h4,6H,1,5H2,2-3H3
InChIKeyFQSCNYDIVSLNES-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.92
Rot. Bonds3

About 4-(dimethylaminomethylidene)-2-prop-2-enyl-1,3-oxazol-5-one

4-(dimethylaminomethylidene)-2-prop-2-enyl-1,3-oxazol-5-one (PubChem CID 69217965) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 4-(dimethylaminomethylidene)-2-prop-2-enyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-(dimethylaminomethylidene)-2-prop-2-enyl-1,3-oxazol-5-one
PubChem CID69217965
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name4-(dimethylaminomethylidene)-2-prop-2-enyl-1,3-oxazol-5-one
SMILESC=CCC1=NC(=CN(C)C)C(=O)O1
InChIInChI=1S/C9H12N2O2/c1-4-5-8-10-7(6-11(2)3)9(12)13-8/h4,6H,1,5H2,2-3H3
InChIKeyFQSCNYDIVSLNES-UHFFFAOYSA-N
XLogP0.92
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylaminomethylidene)-2-prop-2-enyl-1,3-oxazol-5-one?
The IUPAC name of 4-(dimethylaminomethylidene)-2-prop-2-enyl-1,3-oxazol-5-one (CID 69217965) is 4-(dimethylaminomethylidene)-2-prop-2-enyl-1,3-oxazol-5-one.
What is the SMILES notation for 4-(dimethylaminomethylidene)-2-prop-2-enyl-1,3-oxazol-5-one?
The canonical SMILES for 4-(dimethylaminomethylidene)-2-prop-2-enyl-1,3-oxazol-5-one is C=CCC1=NC(=CN(C)C)C(=O)O1.
What is the InChIKey of 4-(dimethylaminomethylidene)-2-prop-2-enyl-1,3-oxazol-5-one?
The InChIKey is FQSCNYDIVSLNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-4-5-8-10-7(6-11(2)3)9(12)13-8/h4,6H,1,5H2,2-3H3.
What are the key properties of 4-(dimethylaminomethylidene)-2-prop-2-enyl-1,3-oxazol-5-one?
4-(dimethylaminomethylidene)-2-prop-2-enyl-1,3-oxazol-5-one has a molecular weight of 180.21 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylaminomethylidene)-2-prop-2-enyl-1,3-oxazol-5-one is sourced from PubChem (CID 69217965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).