CAS 1199-02-6 | 1,3,4-OXADIAZOL-2(3H)-ONE, 5-PHENYL- | CAS Number 1199-02-6

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1199-02-6 | 1,3,4-OXADIAZOL-2(3H)-ONE, 5-PHENYL-

CAS No: 1199-02-6 Catalog No: AG000PUA MDL No:MFCD00020704

Product Description

Catalog Number:

AG000PUA

Chemical Name:

1,3,4-OXADIAZOL-2(3H)-ONE, 5-PHENYL-

CAS Number:

1199-02-6

Molecular Formula:

C8H6N2O2

Molecular Weight:

162.1454

MDL Number:

MFCD00020704

IUPAC Name:

5-phenyl-3H-1,3,4-oxadiazol-2-one

InChI:

InChI=1S/C8H6N2O2/c11-8-10-9-7(12-8)6-4-2-1-3-5-6/h1-5H,(H,10,11)

InChI Key:

RFJQGIYJJLWZJP-UHFFFAOYSA-N

SMILES:

O=c1[nH]nc(o1)c1ccccc1

NSC Number:

525342

Properties

Complexity:

219

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

162.043g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

162.148g/mol

Monoisotopic Mass:

162.043g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

50.7A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.4

Literature

Title	Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101
Antimycobacterial activity of new 3,5-disubstituted 1,3,4-oxadiazol-2(3H)-one derivatives. Molecular modeling investigations.	Bioorganic & medicinal chemistry 20090701