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Home > Nitro Compounds > 331460-68-5
331460-68-5 | N'-[(1E)-(6-nitro-2H-1,3-benzodioxol-5-yl)methylidene]-2-(phenylsulfanyl)acetohydrazide
CAS No: 331460-68-5 Catalog No: AG00IUPM MDL No:MFCD00169544
Product Description
Catalog Number:
AG00IUPM
Chemical Name:
N'-[(1E)-(6-nitro-2H-1,3-benzodioxol-5-yl)methylidene]-2-(phenylsulfanyl)acetohydrazide
CAS Number:
331460-68-5
Molecular Formula:
C16H13N3O5S
Molecular Weight:
359.3565
MDL Number:
MFCD00169544
IUPAC Name:
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylsulfanylacetamide
InChI:
InChI=1S/C16H13N3O5S/c20-16(9-25-12-4-2-1-3-5-12)18-17-8-11-6-14-15(24-10-23-14)7-13(11)19(21)22/h1-8H,9-10H2,(H,18,20)
InChI Key:
PTDSUEDWMJMDSZ-UHFFFAOYSA-N
SMILES:
O=C(CSc1ccccc1)N/N=C/c1cc2OCOc2cc1[N+](=O)[O-]
Properties
Complexity:
507
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
359.058g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
359.356g/mol
Monoisotopic Mass:
359.058g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
131A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.1
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