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75550-52-6 | 4H-3,1-Benzoxazin-4-one, 6-iodo-2-[(4-methylphenoxy)methyl]-
CAS No: 75550-52-6 Catalog No: AG005ASM MDL No:
Product Description
Catalog Number:
AG005ASM
Chemical Name:
4H-3,1-Benzoxazin-4-one, 6-iodo-2-[(4-methylphenoxy)methyl]-
CAS Number:
75550-52-6
Molecular Formula:
C16H12INO3
Molecular Weight:
393.1758
IUPAC Name:
6-iodo-2-[(4-methylphenoxy)methyl]-3,1-benzoxazin-4-one
InChI:
InChI=1S/C16H12INO3/c1-10-2-5-12(6-3-10)20-9-15-18-14-7-4-11(17)8-13(14)16(19)21-15/h2-8H,9H2,1H3
InChI Key:
XWXRLWJPZBGJHM-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)OCc1nc2ccc(cc2c(=O)o1)I
Properties
Complexity:
418
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
392.986g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
393.18g/mol
Monoisotopic Mass:
392.986g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
47.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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