ContaminantDB: Bicyclo[2.2.1]heptane-2-carbonitrile,

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:47:26 UTC

Update Date

2016-11-09 01:09:21 UTC

Accession Number

CHEM004502

Identification

Common Name

Bicyclo[2.2.1]heptane-2-carbonitrile,

Class

Small Molecule

Description

Contaminant Sources

Clean Air Act Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₁₀H₁₂ClN₃O₂

Average Molecular Mass

241.680 g/mol

Monoisotopic Mass

241.062 g/mol

CAS Registry Number

15271-41-7

IUPAC Name

N-methyl[({3-chloro-6-cyanobicyclo[2.2.1]heptan-2-ylidene}amino)oxy]carboximidic acid

Traditional Name

N-methyl[({3-chloro-6-cyanobicyclo[2.2.1]heptan-2-ylidene}amino)oxy]carboximidic acid

SMILES

CN=C(O)ON=C1C(Cl)C2CC(C#N)C1C2

InChI Identifier

InChI=1S/C10H12ClN3O2/c1-13-10(15)16-14-9-7-3-5(8(9)11)2-6(7)4-12/h5-8H,2-3H2,1H3,(H,13,15)

InChI Key

QCQPGRMMDFIQMB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Bicyclic monoterpenoid
Oxime carbamate
Ketoxime
Carbonic acid derivative
Carbonitrile
Nitrile
Alkyl chloride
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Alkyl halide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	0.86 g/L	ALOGPS
logP	1.43	ALOGPS
logP	2.11	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	2.82	ChemAxon
pKa (Strongest Basic)	0.56	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	77.97 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	57.72 m³·mol⁻¹	ChemAxon
Polarizability	23.31 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05bf-7490000000-ff9e51bc4e0d59b15454	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053r-7960000000-faedc7be9aa301133d19	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00pl-9700000000-4772666892ea01017b32	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000x-3790000000-b52d21b40a23cede670c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-067i-2900000000-b560002aaacbd6bddab3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0avl-9300000000-9c93c2f5cf8819b0733d	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

206594

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Bicyclo[2.2.1]heptane-2-carbonitrile, (CHEM004502)

Structure for CHEM004502: Bicyclo[2.2.1]heptane-2-carbonitrile,