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Home > Nitro Compounds > 114688-40-3
114688-40-3 | 4H-1-Benzopyran-2-carboxamide, N-(5-nitro-2-thiazolyl)-4-oxo-
CAS No: 114688-40-3 Catalog No: AG000F1B MDL No:
Product Description
Catalog Number:
AG000F1B
Chemical Name:
4H-1-Benzopyran-2-carboxamide, N-(5-nitro-2-thiazolyl)-4-oxo-
CAS Number:
114688-40-3
Molecular Formula:
C13H7N3O5S
Molecular Weight:
317.2768
IUPAC Name:
N-(5-nitro-1,3-thiazol-2-yl)-4-oxochromene-2-carboxamide
InChI:
InChI=1S/C13H7N3O5S/c17-8-5-10(21-9-4-2-1-3-7(8)9)12(18)15-13-14-6-11(22-13)16(19)20/h1-6H,(H,14,15,18)
InChI Key:
DTMPWMAEMSQYNK-UHFFFAOYSA-N
SMILES:
O=C(c1cc(=O)c2c(o1)cccc2)Nc1ncc(s1)[N+](=O)[O-]
Properties
Complexity:
532
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
317.011g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
317.275g/mol
Monoisotopic Mass:
317.011g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
142A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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