2-Amino-5-nitrobenzonitrile

CAT: 0127-OR903618-01Size: 25 gDry Ice: NoHazardous: No

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CAT#:0127-OR903618-01Size:25 g

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CAS Number

17420-30-3

MDL Number

MFCD00007362

Purity

97%

Smiles

Nc1ccc(cc1C#N)[N+](=O)[O-]

Chemical Information

2-Amino-5-nitrobenzonitrile

CAS Number	17420-30-3
PubChem CID	28532
IUPAC Name	2-amino-5-nitrobenzonitrile
Molecular Formula	C7H5N3O2
Molecular Weight	163.13
XLogP	1.8
Topological Polar Surface Area	95.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Heavy Atom Count	12
Formal Charge	0
Complexity	227

SMILES

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

InChI

InChI=1S/C7H5N3O2/c8-4-5-3-6(10(11)12)1-2-7(5)9/h1-3H,9H2

InChIKey

MGCGMYPNXAFGFA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 17420-30-3

CID: 28532

Formula: C7H5N3O2

MW: 163.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	163.13
XLogP3	1.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	163.038176411
Monoisotopic Mass	163.038176411
Topological Polar Surface Area	95.6 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	227
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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Catalog	Name
sc-229912	2-Amino-5-nitrobenzonitrile
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