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Home > Nitro Compounds > 477850-60-5
477850-60-5 | N-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]-2-(methylsulfanyl)aniline
CAS No: 477850-60-5 Catalog No: AG00IN9S MDL No:MFCD00127095
Product Description
Catalog Number:
AG00IN9S
Chemical Name:
N-[(E)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]-2-(methylsulfanyl)aniline
CAS Number:
477850-60-5
Molecular Formula:
C13H13N3O3S
Molecular Weight:
291.3256
MDL Number:
MFCD00127095
IUPAC Name:
N-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]-2-methylsulfanylaniline
InChI:
InChI=1S/C13H13N3O3S/c1-9-13(16(17)18)11(19-15-9)7-8-14-10-5-3-4-6-12(10)20-2/h3-8,14H,1-2H3
InChI Key:
RNLYNQZHSKBTLO-UHFFFAOYSA-N
SMILES:
CSc1ccccc1N/C=C/c1onc(c1[N+](=O)[O-])C
Properties
Complexity:
361
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
291.068g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
291.325g/mol
Monoisotopic Mass:
291.068g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.1
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