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

C13H12N2O3 — CID 57263225

IUPACmethyl 3-(3-cyanophenyl)-5-methyl-2,5-dihydro-1,2-oxazole-4-carboxylate
SMILESCOC(=O)C1=C(c2cccc(C#N)c2)NOC1C
InChIInChI=1S/C13H12N2O3/c1-8-11(13(16)17-2)12(15-18-8)10-5-3-4-9(6-10)7-14/h3-6,8,15H,1-2H3
InChIKeyJATCAJKDDMURPL-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.37
Rot. Bonds2

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

methyl 3-(3-cyanophenyl)-5-methyl-2,5-dihydro-1,2-oxazole-4-carboxylate (PubChem CID 57263225) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is methyl 3-(3-cyanophenyl)-5-methyl-2,5-dihydro-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-cyanophenyl)-5-methyl-2,5-dihydro-1,2-oxazole-4-carboxylate
PubChem CID57263225
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Namemethyl 3-(3-cyanophenyl)-5-methyl-2,5-dihydro-1,2-oxazole-4-carboxylate
SMILESCOC(=O)C1=C(c2cccc(C#N)c2)NOC1C
InChIInChI=1S/C13H12N2O3/c1-8-11(13(16)17-2)12(15-18-8)10-5-3-4-9(6-10)7-14/h3-6,8,15H,1-2H3
InChIKeyJATCAJKDDMURPL-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

Ethyl (2z)-3-amino-2-cyano-3-phenylprop-2-enoate
CID 10632495
Phenamacril
CID 66655715
Ethyl 5-oxo-3-phenyl-2,5-dihydro-1,2-oxazole-4-carboxylate
CID 13809574
ethyl (E)-3-amino-2-cyano-3-phenylprop-2-enoate
CID 12433357
Methyl 5-hydroxy-3-phenyl-1,2-oxazole-4-carboxylate
CID 13099037
methyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate
CID 15275414
3-(3-cyanophenyl)-5-(2-methoxy-2-oxoethyl)-5H-1,2-oxazole-2-carboxylic acid
CID 53745673
Methyl 3-(3-cyanophenyl)-4-methyl-2,5-dihydro-1,2-oxazole-5-carboxylate
CID 57076786
2-[3-(4-Cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 57099117
Methyl 2-[3-(3-cyanophenyl)-2,5-dihydro-1,2-oxazol-4-yl]acetate
CID 57259603
4-(5-oxo-4-propan-2-yl-2H-1,2-oxazol-3-yl)benzonitrile
CID 85827123
2-[(5S)-3-(4-cyanophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 90751298

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-cyanophenyl)-5-methyl-2,5-dihydro-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 3-(3-cyanophenyl)-5-methyl-2,5-dihydro-1,2-oxazole-4-carboxylate (CID 57263225) is methyl 3-(3-cyanophenyl)-5-methyl-2,5-dihydro-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-(3-cyanophenyl)-5-methyl-2,5-dihydro-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-(3-cyanophenyl)-5-methyl-2,5-dihydro-1,2-oxazole-4-carboxylate is COC(=O)C1=C(c2cccc(C#N)c2)NOC1C.
What is the InChIKey of methyl 3-(3-cyanophenyl)-5-methyl-2,5-dihydro-1,2-oxazole-4-carboxylate?
The InChIKey is JATCAJKDDMURPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-8-11(13(16)17-2)12(15-18-8)10-5-3-4-9(6-10)7-14/h3-6,8,15H,1-2H3.
What are the key properties of methyl 3-(3-cyanophenyl)-5-methyl-2,5-dihydro-1,2-oxazole-4-carboxylate?
methyl 3-(3-cyanophenyl)-5-methyl-2,5-dihydro-1,2-oxazole-4-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)-5-methyl-2,5-dihydro-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 57263225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).