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

C13H12N2O3 — CID 57076786

IUPACmethyl 3-(3-cyanophenyl)-4-methyl-2,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1ONC(c2cccc(C#N)c2)=C1C
InChIInChI=1S/C13H12N2O3/c1-8-11(15-18-12(8)13(16)17-2)10-5-3-4-9(6-10)7-14/h3-6,12,15H,1-2H3
InChIKeyVKRJLGNWTBTSFN-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.37
Rot. Bonds2

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

methyl 3-(3-cyanophenyl)-4-methyl-2,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 57076786) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is methyl 3-(3-cyanophenyl)-4-methyl-2,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-cyanophenyl)-4-methyl-2,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID57076786
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Namemethyl 3-(3-cyanophenyl)-4-methyl-2,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1ONC(c2cccc(C#N)c2)=C1C
InChIInChI=1S/C13H12N2O3/c1-8-11(15-18-12(8)13(16)17-2)10-5-3-4-9(6-10)7-14/h3-6,12,15H,1-2H3
InChIKeyVKRJLGNWTBTSFN-UHFFFAOYSA-N
XLogP1.37
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(azidomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate
CID 57023863
3-(3-cyano-4-fluorophenyl)-5-methyl-2H-1,2-oxazole-5-carboxylic acid
CID 91203426
methyl 5-(aminomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate
CID 91396195
Methyl 3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate
CID 91470250
3-(4-Cyanophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57143263
3-(3-Cyanophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57153705
Methyl 2-[3-(3-cyanophenyl)-2,5-dihydro-1,2-oxazol-4-yl]acetate
CID 57259603
Methyl 3-(3-cyanophenyl)-5-methyl-2,5-dihydro-1,2-oxazole-4-carboxylate
CID 57263225
3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-2H-1,2-oxazole-5-carboxylic acid
CID 57299164
methyl 5-methyl-3-phenyl-2H-1,2-oxazole-5-carboxylate
CID 91160096
ethyl 5-ethyl-3-phenyl-2H-1,2-oxazole-5-carboxylate
CID 91248647
Methyl 3-phenyl-2,5-dihydro-1,2-oxazole-5-carboxylate
CID 91319811

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-cyanophenyl)-4-methyl-2,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-(3-cyanophenyl)-4-methyl-2,5-dihydro-1,2-oxazole-5-carboxylate (CID 57076786) is methyl 3-(3-cyanophenyl)-4-methyl-2,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-(3-cyanophenyl)-4-methyl-2,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-(3-cyanophenyl)-4-methyl-2,5-dihydro-1,2-oxazole-5-carboxylate is COC(=O)C1ONC(c2cccc(C#N)c2)=C1C.
What is the InChIKey of methyl 3-(3-cyanophenyl)-4-methyl-2,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is VKRJLGNWTBTSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-8-11(15-18-12(8)13(16)17-2)10-5-3-4-9(6-10)7-14/h3-6,12,15H,1-2H3.
What are the key properties of methyl 3-(3-cyanophenyl)-4-methyl-2,5-dihydro-1,2-oxazole-5-carboxylate?
methyl 3-(3-cyanophenyl)-4-methyl-2,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 244.25 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-cyanophenyl)-4-methyl-2,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 57076786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).