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89541-67-3 | 2(1H)-Pyrazinone, 5-(4-isocyanatophenyl)-
CAS No: 89541-67-3 Catalog No: AG0040HY MDL No:
Product Description
Catalog Number:
AG0040HY
Chemical Name:
2(1H)-Pyrazinone, 5-(4-isocyanatophenyl)-
CAS Number:
89541-67-3
Molecular Formula:
C11H7N3O2
Molecular Weight:
213.1922
IUPAC Name:
5-(4-isocyanatophenyl)-1H-pyrazin-2-one
InChI:
InChI=1S/C11H7N3O2/c15-7-14-9-3-1-8(2-4-9)10-5-13-11(16)6-12-10/h1-6H,(H,13,16)
InChI Key:
WZMVLXLDHNXDFQ-UHFFFAOYSA-N
SMILES:
O=C=Nc1ccc(cc1)c1c[nH]c(=O)cn1
Properties
Complexity:
386
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
213.054g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
213.196g/mol
Monoisotopic Mass:
213.054g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
70.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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