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Home > Nitro Compounds > 332177-38-5
332177-38-5 | 3-(6-Nitro-benzo[1,3]dioxol-5-yl)-2-[4-(2-oxo-2H-chromen-3-yl)-thiazol-2-yl]-acrylonitrile
CAS No: 332177-38-5 Catalog No: AG01EV86 MDL No:
Product Description
Catalog Number:
AG01EV86
Chemical Name:
3-(6-Nitro-benzo[1,3]dioxol-5-yl)-2-[4-(2-oxo-2H-chromen-3-yl)-thiazol-2-yl]-acrylonitrile
CAS Number:
332177-38-5
Molecular Formula:
C22H11N3O6S
Molecular Weight:
445.4042
IUPAC Name:
3-(6-nitro-1,3-benzodioxol-5-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
InChI:
InChI=1S/C22H11N3O6S/c23-9-14(5-13-7-19-20(30-11-29-19)8-17(13)25(27)28)21-24-16(10-32-21)15-6-12-3-1-2-4-18(12)31-22(15)26/h1-8,10H,11H2
InChI Key:
AEABDZOHTKHFDL-UHFFFAOYSA-N
SMILES:
N#C/C(=C\c1cc2OCOc2cc1[N+](=O)[O-])/c1scc(n1)c1cc2ccccc2oc1=O
Properties
Complexity:
892
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
445.037g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
445.405g/mol
Monoisotopic Mass:
445.037g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
156A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.1
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