4-Nitroisatoic anhydride

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CAS Number

63480-10-4

Synonyms

7-Nitro-2H-3,1-benzoxazine-2,4 (1H) -dione, 7-Nitro-1H-benzo[d][1,3]oxazine-2,4-dione

MDL Number

MFCD00798220

Purity

95%

Smiles

[O-][N+](=O)c1ccc2C(=O)OC(=O)Nc2c1

Chemical Information

4-Nitro-isatoic anhydride

CAS Number	63480-10-4
PubChem CID	282089
IUPAC Name	7-nitro-1H-3,1-benzoxazine-2,4-dione
Molecular Formula	C8H4N2O5
Molecular Weight	208.13
XLogP	0.8
Topological Polar Surface Area	101
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Heavy Atom Count	15
Formal Charge	0
Complexity	323

SMILES

C1=CC2=C(C=C1[N+](=O)[O-])NC(=O)OC2=O

InChI

InChI=1S/C8H4N2O5/c11-7-5-2-1-4(10(13)14)3-6(5)9-8(12)15-7/h1-3H,(H,9,12)

InChIKey

KCNIWFFVWBXWAV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 63480-10-4

CID: 282089

Formula: C8H4N2O5

MW: 208.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	208.13
XLogP3	0.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Exact Mass	208.01202123
Monoisotopic Mass	208.01202123
Topological Polar Surface Area	101 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	323
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

Catalog	Name
OR400022	3-Nitroisatoic anhydride
OR400024-01	5-Nitroisatoic anhydride
BUP11540-01	1-Methyl-7-nitroisatoic anhydride
OR55588-01	1-Methyl-7-nitroisatoic anhydride
OR1068181-01	4-Chlorobutanoic anhydride
OR45117-01	4-Bromophthalic anhydride
OR79475-01	4-Chlorobenzoic anhydride
PC4179R-01	4-Fluorophthalic anhydride
OR400015-01	4-Bromoisatoic anhydride
OR919135-01	4-Methylphthalic anhydride

Catalog	Name
sc-482718	4-Nitroisatoic anhydride
sc-284679	5-Nitroisatoic anhydride
T13995-01	1-Methyl-7-nitroisatoic anhydride
N09440-01	5-Nitroisatoic anhydride Tech. Grade
C15945	1-Methyl-7-nitroisatoic anhydride (1M7)
AGA62032-01	4-Acetoxybutyric anhydride
AAA11845-01	4-Chlorophthalic anhydride
FM35899-01	4-Methoxybenzoic anhydride
TYD-00313-01	4-Fluorophthalic anhydride
285492-01	4-Nitrobenzoic anhydride