2-Bromo-5-nitroisonicotinonitrile

CAT: 0127-OR1049997-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1049997-01Size:100 mg

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CAS Number

1806853-84-8

MDL Number

MFCD28736915

Purity

95%

Smiles

N#CC1=C([N+]([O-])=O)C=NC(Br)=C1

Chemical Information

2-Bromo-5-nitroisonicotinonitrile

CAS Number	1806853-84-8
PubChem CID	119024945
IUPAC Name	2-bromo-5-nitropyridine-4-carbonitrile
Molecular Formula	C6H2BrN3O2
Molecular Weight	228.00
XLogP	1.4
Topological Polar Surface Area	82.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Heavy Atom Count	12
Formal Charge	0
Complexity	231

SMILES

C1=C(C(=CN=C1Br)[N+](=O)[O-])C#N

InChI

InChI=1S/C6H2BrN3O2/c7-6-1-4(2-8)5(3-9-6)10(11)12/h1,3H

InChIKey

PUQBVHJPXLBQHO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1806853-84-8

CID: 119024945

Formula: C6H2BrN3O2

MW: 228.00

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	228.00
XLogP3	1.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	226.93304
Monoisotopic Mass	226.93304
Topological Polar Surface Area	82.5 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	231
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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