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Home > Nitro Compounds > 141391-18-6
141391-18-6 | 2(3H)-Benzothiazolone, 5-nitro-3-(1-oxopropyl)-
CAS No: 141391-18-6 Catalog No: AG001GCT MDL No:
Product Description
Catalog Number:
AG001GCT
Chemical Name:
2(3H)-Benzothiazolone, 5-nitro-3-(1-oxopropyl)-
CAS Number:
141391-18-6
Molecular Formula:
C10H8N2O4S
Molecular Weight:
252.2465
IUPAC Name:
5-nitro-3-propanoyl-1,3-benzothiazol-2-one
InChI:
InChI=1S/C10H8N2O4S/c1-2-9(13)11-7-5-6(12(15)16)3-4-8(7)17-10(11)14/h3-5H,2H2,1H3
InChI Key:
BQHPNSMDTKMZOR-UHFFFAOYSA-N
SMILES:
CCC(=O)n1c(=O)sc2c1cc(cc2)[N+](=O)[O-]
Properties
Complexity:
368
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.02g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
252.244g/mol
Monoisotopic Mass:
252.02g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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