3-Cyanobenzohydrazide

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CAS Number

19731-01-2

MDL Number

MFCD09802347

Purity

98%

Smiles

NNC(C1=CC=CC(C#N)=C1)=O

Chemical Information

3-Cyanobenzohydrazide

CAS Number	19731-01-2
PubChem CID	21942658
IUPAC Name	3-cyanobenzohydrazide
Molecular Formula	C8H7N3O
Molecular Weight	161.16
XLogP	0.3
Topological Polar Surface Area	78.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	218

SMILES

C1=CC(=CC(=C1)C(=O)NN)C#N

InChI

InChI=1S/C8H7N3O/c9-5-6-2-1-3-7(4-6)8(12)11-10/h1-4H,10H2,(H,11,12)

InChIKey

KYKPMNVLZRQRHZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 19731-01-2

CID: 21942658

Formula: C8H7N3O

MW: 161.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	161.16
XLogP3	0.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	161.058911855
Monoisotopic Mass	161.058911855
Topological Polar Surface Area	78.9 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	218
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
OR89840-01	4-Cyanobenzohydrazide
OR1052528-01	2-Cyanobenzohydrazide
OR1027143-01	4-Cyanobenzohydrazide Hydrochloride
PC6825	3,3,3-Trifluoropropyl 3,3,3-trifluoropropanoate
PC7820FJ-01	3- (3,3,3-Trifluoropropyl) heptamethyltrisiloxane
PC1007482-01	3,3,3-Trifluoropropanehydrazide
PC4452-01	3,3,3-Trifluoropropylmethyldimethoxysilane
PC4603-01	3,3,3-Trifluoropropylamine
OR1043029-01	3,3',3''-Nitrilotripropanamide
OR89892-01	3,3',3''-Nitrilotripropanenitrile

Catalog	Name
sc-289118	3-cyanobenzohydrazide
sc-316237	4-Cyanobenzohydrazide
QMC01729-01	3- (3,3,3-Trifluoropropoxy) pyridine
JFC42829-01	3- (3,3,3-Trifluoropropyl) aniline
sc-260433	3- (3,3,3-Trifluoropropyl) heptamethyltrisiloxane
PDC53711-01	3- (3,3,3-Trifluoropropoxy) piperidine
NU-456L	3',3',3'-cAAG
JMB17199-01	3,3,3-Trifluoropropanehydrazide
sc-261129	3,3,3-Trifluoropropionitrile
sc-347307A	3,3,3-trifluoropropanamide