1,2-DIBROMO-2,4-DICYANOBUTANE
General Information
| Mainterm | 1,2-DIBROMO-2,4-DICYANOBUTANE |
| CAS Reg.No.(or other ID) | 35691-65-7 |
| Regnum |
175.105 175.320 176.170 176.180 176.210 176.300 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61948 |
| IUPAC Name | 2-bromo-2-(bromomethyl)pentanedinitrile |
| InChI | InChI=1S/C6H6Br2N2/c7-4-6(8,5-10)2-1-3-9/h1-2,4H2 |
| InChI Key | DHVLDKHFGIVEIP-UHFFFAOYSA-N |
| Canonical SMILES | C(CC(CBr)(C#N)Br)C#N |
| Molecular Formula | C6H6Br2N2 |
| Wikipedia | methyldibromo glutaronitrile |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 265.936 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 196.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B j A A A A G A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A H A B A A A A B z A C B A A A A A A A A A A A Q B A A A A A A A A A A A A A A A A A A A A C A A g A I A A A A A A A A A A A A A A A g A A A A M A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 47.6 |
| Monoisotopic Mass | 263.89 |
| Exact Mass | 265.888 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Organic cyanides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Nitriles |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Nitrile - Carbonitrile - Organopnictogen compound - Hydrocarbon derivative - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as nitriles. These are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N. |
From ClassyFire