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115787-67-2 | 4-Pyrimidineacetonitrile, 2-amino-1,6-dihydro-5-nitro-6-oxo-α-(3-thienylmethyl)-
CAS No: 115787-67-2 Catalog No: AG000GVI MDL No:
Product Description
Catalog Number:
AG000GVI
Chemical Name:
4-Pyrimidineacetonitrile, 2-amino-1,6-dihydro-5-nitro-6-oxo-α-(3-thienylmethyl)-
CAS Number:
115787-67-2
Molecular Formula:
C11H9N5O3S
Molecular Weight:
291.2859
IUPAC Name:
2-(2-amino-5-nitro-6-oxo-1H-pyrimidin-4-yl)-3-thiophen-3-ylpropanenitrile
InChI:
InChI=1S/C11H9N5O3S/c12-4-7(3-6-1-2-20-5-6)8-9(16(18)19)10(17)15-11(13)14-8/h1-2,5,7H,3H2,(H3,13,14,15,17)
InChI Key:
KZCXUJYOMDAJJN-UHFFFAOYSA-N
SMILES:
N#CC(c1nc(N)[nH]c(=O)c1[N+](=O)[O-])Cc1cscc1
Properties
Complexity:
556
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
291.043g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
291.285g/mol
Monoisotopic Mass:
291.043g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
165A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.1
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