4-hydrazino-3-nitrobenzonitrile

CAT: 0127-OR23759Size: 1 EachDry Ice: NoHazardous: No

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CAS Number

124839-61-8

MDL Number

MFCD00051699

Smiles

NNc1ccc (cc1[N+] (=O) [O-]) C#N

Chemical Information

4-Hydrazinyl-3-nitrobenzonitrile

CAS Number	124839-61-8
PubChem CID	3526654
IUPAC Name	4-hydrazinyl-3-nitrobenzonitrile
Molecular Formula	C7H6N4O2
Molecular Weight	178.15
XLogP	1.3
Topological Polar Surface Area	108
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Heavy Atom Count	13
Formal Charge	0
Complexity	241

SMILES

C1=CC(=C(C=C1C#N)[N+](=O)[O-])NN

InChI

InChI=1S/C7H6N4O2/c8-4-5-1-2-6(10-9)7(3-5)11(12)13/h1-3,10H,9H2

InChIKey

SGRPQDRZWGJVTA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 124839-61-8

CID: 3526654

Formula: C7H6N4O2

MW: 178.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	178.15
XLogP3	1.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	178.04907545
Monoisotopic Mass	178.04907545
Topological Polar Surface Area	108 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	241
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

Catalog	Name
OR92774-01	4-Formyl-3-nitrobenzonitrile
PC1197-01	4-Fluoro-3-nitrobenzonitrile
OR95891-01	4- (Isopropylamino) -3-nitrobenzonitrile
OR61302-01	3-Methoxy-4-nitrobenzonitrile
OR29956-01	4-Methoxy-3-nitrobenzonitrile
OR110136	4-Hydroxy-3-nitrobenzonitrile
OR1007396-01	3-Hydroxy-4-nitrobenzonitrile
PC9951-01	3-Fluoro-4-nitrobenzonitrile
OR51724-01	4-Acetamido-3-nitrobenzonitrile
OR23758-01	4-chloro-3-nitrobenzonitrile

Catalog	Name
TAA49515-01	3-Hydroxy-4-nitrobenzonitrile
FC02229-01	4-Chloro-3-nitrobenzonitrile
JBA66229	3-Chloro-4-nitrobenzonitrile
FM02115-01	4-Methyl-3-nitrobenzonitrile
432558-01	4-Hydrazinyl-3-nitrobenzonitrile
423801-01	3-Amino-4-nitrobenzonitrile
281555-01	3-Methyl-4-nitrobenzonitrile
259280-01	4-Amino-3-nitrobenzonitrile
JH27532	4-Iodo-3-nitrobenzonitrile
TRC-F700855-1G	3-Formyl-4-nitrobenzonitrile