5-Bromo-7-nitroindoline

CAT: 0127-OR318111-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR318111-01Size:250 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

80166-90-1

MDL Number

MFCD00005708

Purity

97%

Smiles

[O-][N+](=O)c1cc(Br)cc2CCNc12

Chemical Information

5-Bromo-7-nitroindoline

CAS Number	80166-90-1
PubChem CID	3018911
IUPAC Name	5-bromo-7-nitro-2,3-dihydro-1H-indole
Molecular Formula	C8H7BrN2O2
Molecular Weight	243.06
XLogP	2.5
Topological Polar Surface Area	57.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	13
Formal Charge	0
Complexity	219

SMILES

C1CNC2=C1C=C(C=C2[N+](=O)[O-])Br

InChI

InChI=1S/C8H7BrN2O2/c9-6-3-5-1-2-10-8(5)7(4-6)11(12)13/h3-4,10H,1-2H2

InChIKey

VXKXMHDXFLFIFI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 80166-90-1

CID: 3018911

Formula: C8H7BrN2O2

MW: 243.06

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	243.06
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	241.96909
Monoisotopic Mass	241.96909
Topological Polar Surface Area	57.9 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	219
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

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