Name: Name:3-Isoxazolecarboxylic acid, 5-(4-cyanophenyl)-, methyl ester
Brand: Angene
SKU: AG0013E3
Rating: 90 (10 reviews)

3-Isoxazolecarboxylic acid, 5-(4-cyanophenyl)-, methyl ester

CAS No.:

1375064-41-7

Catalog Number:

AG0013E3

Molecular Formula:

C12H8N2O3

Molecular Weight:

228.2035

Catalog Number:

AG0013E3

Chemical Name:

3-Isoxazolecarboxylic acid, 5-(4-cyanophenyl)-, methyl ester

CAS Number:

1375064-41-7

Molecular Formula:

C12H8N2O3

Molecular Weight:

228.2035

MDL Number:

MFCD22192328

IUPAC Name:

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

InChI:

InChI=1S/C12H8N2O3/c1-16-12(15)10-6-11(17-14-10)9-4-2-8(7-13)3-5-9/h2-6H,1H3

InChI Key:

LQMGDMIENOPHGD-UHFFFAOYSA-N

SMILES:

COC(=O)c1noc(c1)c1ccc(cc1)C#N

Complexity:

328

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

228.053g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

228.207g/mol

Monoisotopic Mass:

228.053g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

76.1A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.9