N-Methylisatoic anhydride
Product Information
Molecular Formula
C9H7NO3
Molecular Weight
177.16
Description
N-methylisatoic anhydride is a 3,1-benzoxazin-1,4-dione having an N-methyl substituent.
Synonyms
1-Methyl-1H -benzo[d ][1,3]oxazine-2,4-dione,1-Methyl-4H -3,1-benzoxazine-2,4(1H )dione
IUPAC Name
1-methyl-3,1-benzoxazine-2,4-dione
SMILES
CN1C2=CC=CC=C2C(=O)OC1=O
InChI
InChI=1S/C9H7NO3/c1-10-7-5-3-2-4-6(7)8(11)13-9(10)12/h2-5H,1H3
InChI Key
KJMRWDHBVCNLTQ-UHFFFAOYSA-N
Melting Point
165 °C (dec.) (lit.)
Purity
0.9
Safety Information
Hazards
H315 - H319 - H335
Precautionary Statement
P302 + P352 - P305 + P351 + P338
Computed Properties
XLogP3
0.9
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
0
Exact Mass
177.042593085 g/mol
Monoisotopic Mass
177.042593085 g/mol
Topological Polar Surface Area
46.6Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
251
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
