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

C12H11ClN2O2 — CID 3844182

IUPAC2-(2-chlorophenyl)-4-(dimethylaminomethylidene)-1,3-oxazol-5-one
SMILESCN(C)C=C1N=C(c2ccccc2Cl)OC1=O
InChIInChI=1S/C12H11ClN2O2/c1-15(2)7-10-12(16)17-11(14-10)8-5-3-4-6-9(8)13/h3-7H,1-2H3
InChIKeyWHTPQWONHSKDLF-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.05
Rot. Bonds2

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

2-(2-chlorophenyl)-4-(dimethylaminomethylidene)-1,3-oxazol-5-one (PubChem CID 3844182) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-(dimethylaminomethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-4-(dimethylaminomethylidene)-1,3-oxazol-5-one
PubChem CID3844182
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name2-(2-chlorophenyl)-4-(dimethylaminomethylidene)-1,3-oxazol-5-one
SMILESCN(C)C=C1N=C(c2ccccc2Cl)OC1=O
InChIInChI=1S/C12H11ClN2O2/c1-15(2)7-10-12(16)17-11(14-10)8-5-3-4-6-9(8)13/h3-7H,1-2H3
InChIKeyWHTPQWONHSKDLF-UHFFFAOYSA-N
XLogP2.05
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.05
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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Related Compounds

(4Z)-2-(2-chlorophenyl)-4-(dimethylaminomethylidene)-1,3-oxazol-5-one
CID 819907
2-(2-bromophenyl)-4-(dimethylaminomethylidene)-1,3-oxazol-5-one
CID 3611927
4-(anthracen-9-ylmethylidene)-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 3538357
2-(2-chlorophenyl)-4-[(4-iodophenyl)methylidene]-1,3-oxazol-5-one
CID 1270629
2-(2-chlorophenyl)-4-[(4-ethylphenyl)methylidene]-1,3-oxazol-5-one
CID 3876449
2-(2-chlorophenyl)-4-[(4-methylsulfanylphenyl)methylidene]-1,3-oxazol-5-one
CID 5022586
(4E)-4-[(5-bromofuran-2-yl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 7038457
(4Z)-4-[(5-bromothiophen-2-yl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 19664025
(4E)-2-(2-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 806080
(4E)-2-(2-chlorophenyl)-4-[(4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 34852441
2-(2-chlorophenyl)-4-[3-(2-methoxyphenyl)prop-2-enylidene]-1,3-oxazol-5-one
CID 3970838
2-(2-chlorophenyl)-4-[(2-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2875062

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-4-(dimethylaminomethylidene)-1,3-oxazol-5-one?
The IUPAC name of 2-(2-chlorophenyl)-4-(dimethylaminomethylidene)-1,3-oxazol-5-one (CID 3844182) is 2-(2-chlorophenyl)-4-(dimethylaminomethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for 2-(2-chlorophenyl)-4-(dimethylaminomethylidene)-1,3-oxazol-5-one?
The canonical SMILES for 2-(2-chlorophenyl)-4-(dimethylaminomethylidene)-1,3-oxazol-5-one is CN(C)C=C1N=C(c2ccccc2Cl)OC1=O.
What is the InChIKey of 2-(2-chlorophenyl)-4-(dimethylaminomethylidene)-1,3-oxazol-5-one?
The InChIKey is WHTPQWONHSKDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-15(2)7-10-12(16)17-11(14-10)8-5-3-4-6-9(8)13/h3-7H,1-2H3.
What are the key properties of 2-(2-chlorophenyl)-4-(dimethylaminomethylidene)-1,3-oxazol-5-one?
2-(2-chlorophenyl)-4-(dimethylaminomethylidene)-1,3-oxazol-5-one has a molecular weight of 250.69 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-4-(dimethylaminomethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 3844182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).