ContaminantDB: 2-Cyanoguanidine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:55:27 UTC

Update Date

2016-11-09 01:14:34 UTC

Accession Number

CHEM012425

Identification

Common Name

2-Cyanoguanidine

Class

Small Molecule

Description

A guanidine in which one of the amino hydrogens of guanidine itself is substituted by a cyano group. It is used in the manufacture of fertilizers, pharmaceuticals, explosives, oil well drilling muds, and dyestuffs.

Contaminant Sources

HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Cyanoguanidine	ChEBI
ACR-H 3636	ChEBI
Adeka eh 3636	ChEBI
Adeka eh 3636as	ChEBI
AI3-14632	ChEBI
Araldite HT 986	ChEBI
Araldite XB 2879b	ChEBI
Araldite XB 2979b	ChEBI
Bakelite ve 2560	ChEBI
DCD	ChEBI
DICY	ChEBI
Dicyandiamide	ChEBI
Dicyandiamido	ChEBI
Dicyandiamin	ChEBI
Dicyanodiamide	ChEBI
Dyhard 100S	ChEBI
Epicure dicy 15	ChEBI
Epicure dicy 7	ChEBI
Guanidine-1-carbonitrile	ChEBI
N-Cyanoguanidine	ChEBI
Pyroset do	ChEBI
XB 2879b	ChEBI
Cyanoguanidine	MeSH
dicyandiamido Sulfate	MeSH
1-Cyanoguanidine	MeSH

Chemical Formula

C₂H₄N₄

Average Molecular Mass

84.082 g/mol

Monoisotopic Mass

84.044 g/mol

CAS Registry Number

461-58-5

IUPAC Name

N-cyanoguanidine

Traditional Name

2-cyanoguanidine

SMILES

NC(=N)NC#N

InChI Identifier

InChI=1S/C2H4N4/c3-1-6-2(4)5/h(H4,4,5,6)

InChI Key

QGBSISYHAICWAH-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as guanidines. Guanidines are compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Guanidines

Direct Parent

Guanidines

Alternative Parents

Substituents

Guanidine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organopnictogen compound
Hydrocarbon derivative
Imine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	11.8 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-0.98	ChemAxon
logS	-0.85	ALOGPS
pKa (Strongest Acidic)	10.01	ChemAxon
pKa (Strongest Basic)	5.15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	85.69 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	31.59 m³·mol⁻¹	ChemAxon
Polarizability	7.37 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001l-9000000000-5ee1609522668b53d1cf	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9000000000-95f15c9c77b9baa8ec9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-3abe807bdf065e83a8f6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9000000000-35975ec1c14ef2e3692f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001l-9000000000-3b9c119498ee02ce431d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-6b2cdda71392e653a682	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-5d0e4487432fdfa3339e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-36e3aa30c6cc4afb2049	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-4d70f8c4c3fd7c4ef555	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9000000000-e09b3683d68fcd8c267f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kf-9000000000-8d5ffe7aa7852cc9ed68	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9000000000-c0392887438d307240de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-9000000000-6b1a3f1a849e1dee8a94	Spectrum