2-NITROBUTYL BROMOACETATE
General Information
| Mainterm | 2-NITROBUTYL BROMOACETATE |
| CAS Reg.No.(or other ID) | 32815-96-6 |
| Regnum |
176.300 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 122972 |
| IUPAC Name | 2-nitrobutyl 2-bromoacetate |
| InChI | InChI=1S/C6H10BrNO4/c1-2-5(8(10)11)4-12-6(9)3-7/h5H,2-4H2,1H3 |
| InChI Key | WSJZSGQAZLMVKM-UHFFFAOYSA-N |
| Canonical SMILES | CCC(COC(=O)CBr)[N+](=O)[O-] |
| Molecular Formula | C6H10BrNO4 |
| Wikipedia | 2-nitrobutyl bromoacetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 240.053 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Complexity | 167.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B i O A A A E 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 g B E A A A B S C j h g A Y C C A A Q R A A J A A C Q C w A A A A A A A A A g A A A A A A A i A A A A A A A D A A A E 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 | 72.1 |
| Monoisotopic Mass | 238.979 |
| Exact Mass | 238.979 |
| XLogP3 | None |
| XLogP3-AA | 1.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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