2-NITROPROPANE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 2-NITROPROPANE |
| CAS Reg.No.(or other ID) | 79-46-9 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 398 |
| IUPAC Name | 2-nitropropane |
| InChI | InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3 |
| InChI Key | FGLBSLMDCBOPQK-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)[N+](=O)[O-] |
| Molecular Formula | C3H7NO2 |
| Wikipedia | 2-nitropropane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 89.094 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 54.3 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B C 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 A A A A A A A A A A A A A H A A E A A A A C C j B A A Q C A A A Q Q A A B A A A A A w A A A A A 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 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 | 45.8 |
| Monoisotopic Mass | 89.048 |
| Exact Mass | 89.048 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| 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 1,3-dipolar compounds |
| Class | Allyl-type 1,3-dipolar organic compounds |
| Subclass | Organic nitro compounds |
| Intermediate Tree Nodes | Not available |
| Direct Parent | C-nitro compounds |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as c-nitro compounds. These are compounds having the nitro group, -NO2 (free valence on nitrogen), which is attached to carbon. |
From ClassyFire