Name: Name:2,1,3-Benzoxadiazole, 4-[(3S)-3-isothiocyanato-1-pyrrolidinyl]-7-nitro-
Brand: Angene
SKU: AG001UJB
Rating: 90 (10 reviews)

2,1,3-Benzoxadiazole, 4-[(3S)-3-isothiocyanato-1-pyrrolidinyl]-7-nitro-

CAS No.:

163927-30-8

Catalog Number:

AG001UJB

Molecular Formula:

C11H9N5O3S

Molecular Weight:

291.2859

Catalog Number:

AG001UJB

Chemical Name:

2,1,3-Benzoxadiazole, 4-[(3S)-3-isothiocyanato-1-pyrrolidinyl]-7-nitro-

CAS Number:

163927-30-8

Molecular Formula:

C11H9N5O3S

Molecular Weight:

291.2859

MDL Number:

MFCD02093435

IUPAC Name:

7-[(3S)-3-isothiocyanatopyrrolidin-1-yl]-4-nitro-2,1,3-benzoxadiazole

InChI:

InChI=1S/C11H9N5O3S/c17-16(18)9-2-1-8(10-11(9)14-19-13-10)15-4-3-7(5-15)12-6-20/h1-2,7H,3-5H2/t7-/m0/s1

InChI Key:

CHKCHHTYBXOUKH-ZETCQYMHSA-N

SMILES:

S=C=N[C@H]1CCN(C1)c1ccc(c2c1non2)[N+](=O)[O-]

Complexity:

438

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

291.043g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

291.285g/mol

Monoisotopic Mass:

291.043g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

132A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.7