methyl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate

C11H10ClNO3 — CID 57004507

IUPACmethyl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1C=C(c2ccc(Cl)cc2)NO1
InChIInChI=1S/C11H10ClNO3/c1-15-11(14)10-6-9(13-16-10)7-2-4-8(12)5-3-7/h2-6,10,13H,1H3
InChIKeyOAPOMBPUGFQMDF-UHFFFAOYSA-N
MW239.66 g/mol
LogP1.76
Rot. Bonds2

About methyl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate

methyl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 57004507) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID57004507
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Namemethyl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1C=C(c2ccc(Cl)cc2)NO1
InChIInChI=1S/C11H10ClNO3/c1-15-11(14)10-6-9(13-16-10)7-2-4-8(12)5-3-7/h2-6,10,13H,1H3
InChIKeyOAPOMBPUGFQMDF-UHFFFAOYSA-N
XLogP1.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-Chlorophenyl)-1,2-oxazol-5-ol
CID 5056057
3-(3-Chloro-4-fluorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57022113
3-(3-Chloro-2-fluorophenyl)-2,5-dihydroisoxazole-5-carboxylic acid
CID 155895362
3-(3,5-Dichlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 56978868
3-(2-Chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 56993941
Propan-2-yl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate
CID 57042460
3-(3-Chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57049497
Methyl 2-[1-(4-chlorophenyl)ethenylamino]oxyacetate
CID 57056971
3-(2,5-Dichlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57061200
2-[1-(4-Chlorophenyl)ethenylamino]oxyacetic acid
CID 57101882
3-(2,6-Dichlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57121693
2-[1-(4-Chlorophenyl)ethenylamino]oxypropanoic acid
CID 57126545

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate (CID 57004507) is methyl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate is COC(=O)C1C=C(c2ccc(Cl)cc2)NO1.
What is the InChIKey of methyl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is OAPOMBPUGFQMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-15-11(14)10-6-9(13-16-10)7-2-4-8(12)5-3-7/h2-6,10,13H,1H3.
What are the key properties of methyl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate?
methyl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 239.66 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 57004507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).