methyl 2-[3-(3-cyanophenyl)-2,5-dihydro-1,2-oxazol-4-yl]acetate

C13H12N2O3 — CID 57259603

IUPACmethyl 2-[3-(3-cyanophenyl)-2,5-dihydro-1,2-oxazol-4-yl]acetate
SMILESCOC(=O)CC1=C(c2cccc(C#N)c2)NOC1
InChIInChI=1S/C13H12N2O3/c1-17-12(16)6-11-8-18-15-13(11)10-4-2-3-9(5-10)7-14/h2-5,15H,6,8H2,1H3
InChIKeyUZXJIPFKURRYGK-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.37
Rot. Bonds3

About methyl 2-[3-(3-cyanophenyl)-2,5-dihydro-1,2-oxazol-4-yl]acetate

methyl 2-[3-(3-cyanophenyl)-2,5-dihydro-1,2-oxazol-4-yl]acetate (PubChem CID 57259603) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is methyl 2-[3-(3-cyanophenyl)-2,5-dihydro-1,2-oxazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(3-cyanophenyl)-2,5-dihydro-1,2-oxazol-4-yl]acetate
PubChem CID57259603
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Namemethyl 2-[3-(3-cyanophenyl)-2,5-dihydro-1,2-oxazol-4-yl]acetate
SMILESCOC(=O)CC1=C(c2cccc(C#N)c2)NOC1
InChIInChI=1S/C13H12N2O3/c1-17-12(16)6-11-8-18-15-13(11)10-4-2-3-9(5-10)7-14/h2-5,15H,6,8H2,1H3
InChIKeyUZXJIPFKURRYGK-UHFFFAOYSA-N
XLogP1.37
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
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 3-(3-cyanophenyl)-4-methyl-2,5-dihydro-1,2-oxazole-5-carboxylate
CID 57076786
3-(3-Cyanophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57153705
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
4-(5-oxo-4-propan-2-yl-2H-1,2-oxazol-3-yl)benzonitrile
CID 85827123
ethyl (Z)-4-amino-3-cyano-4-phenylbut-3-enoate
CID 141528212
3-(5-oxo-2H-1,2-oxazol-3-yl)benzonitrile
CID 130170900

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3-cyanophenyl)-2,5-dihydro-1,2-oxazol-4-yl]acetate?
The IUPAC name of methyl 2-[3-(3-cyanophenyl)-2,5-dihydro-1,2-oxazol-4-yl]acetate (CID 57259603) is methyl 2-[3-(3-cyanophenyl)-2,5-dihydro-1,2-oxazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[3-(3-cyanophenyl)-2,5-dihydro-1,2-oxazol-4-yl]acetate?
The canonical SMILES for methyl 2-[3-(3-cyanophenyl)-2,5-dihydro-1,2-oxazol-4-yl]acetate is COC(=O)CC1=C(c2cccc(C#N)c2)NOC1.
What is the InChIKey of methyl 2-[3-(3-cyanophenyl)-2,5-dihydro-1,2-oxazol-4-yl]acetate?
The InChIKey is UZXJIPFKURRYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-17-12(16)6-11-8-18-15-13(11)10-4-2-3-9(5-10)7-14/h2-5,15H,6,8H2,1H3.
What are the key properties of methyl 2-[3-(3-cyanophenyl)-2,5-dihydro-1,2-oxazol-4-yl]acetate?
methyl 2-[3-(3-cyanophenyl)-2,5-dihydro-1,2-oxazol-4-yl]acetate has a molecular weight of 244.25 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3-cyanophenyl)-2,5-dihydro-1,2-oxazol-4-yl]acetate is sourced from PubChem (CID 57259603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).