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3-Bromo-4-nitroindole

CAT: 0024-sc-266507Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-266507Size:10 mg
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CAS Number
126807-08-7

Chemical Information

3-Bromo-4-nitro-1H-indole
CAS Number126807-08-7
PubChem CID14707933
IUPAC Name3-bromo-4-nitro-1H-indole
Molecular FormulaC8H5BrN2O2
Molecular Weight241.04
XLogP2.6
Topological Polar Surface Area61.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count13
Formal Charge0
Complexity219
SMILES
C1=CC2=C(C(=C1)[N+](=O)[O-])C(=CN2)Br
InChI
InChI=1S/C8H5BrN2O2/c9-5-4-10-6-2-1-3-7(8(5)6)11(12)13/h1-4,10H
InChIKey
VYQRPDVMVMLVHA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Bromo-4-nitro-1H-indole
CAS: 126807-08-7
CID: 14707933
Formula: C8H5BrN2O2
MW: 241.04
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight241.04
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass239.95344
Monoisotopic Mass239.95344
Topological Polar Surface Area61.6 Ų
Heavy Atom Count13
Formal Charge0
Complexity219
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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