5-Bromo-7-nitroisatin

CAT: 0127-OR79060-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR79060-01Size:100 mg

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CAS Number

49764-59-2

MDL Number

MFCD00459045

Purity

95%

Smiles

O=C1NC2=C(C=C(Br)C=C2[N+]([O-])=O)C1=O

Chemical Information

5-Bromo-7-nitroisatin

CAS Number	49764-59-2
PubChem CID	12624101
IUPAC Name	5-bromo-7-nitro-1H-indole-2,3-dione
Molecular Formula	C8H3BrN2O4
Molecular Weight	271.02
XLogP	1.2
Topological Polar Surface Area	92
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Heavy Atom Count	15
Formal Charge	0
Complexity	340

SMILES

C1=C(C=C(C2=C1C(=O)C(=O)N2)[N+](=O)[O-])Br

InChI

InChI=1S/C8H3BrN2O4/c9-3-1-4-6(5(2-3)11(14)15)10-8(13)7(4)12/h1-2H,(H,10,12,13)

InChIKey

FBJKJXDLBSKZDF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 49764-59-2

CID: 12624101

Formula: C8H3BrN2O4

MW: 271.02

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	271.02
XLogP3	1.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	269.92762
Monoisotopic Mass	269.92762
Topological Polar Surface Area	92 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	340
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