2-Methyl-1-nitrobutane
PubChem CID: 12801409
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| Compound Synonyms | 2-methyl-1-nitrobutane, 3457-57-6, 1-NITRO-2-METHYL-BUTANE, 1-nitro-2-methylbutane, DTXSID30510208, SCHEMBL264872, DTXCID40461015, MFCD11048406, AKOS006281384, DB-312261 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 45.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | [O-][N+]=O)CCCC))C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Allyl-type 1,3-dipolar organic compounds |
| Classyfire Subclass | Organic nitro compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 77.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-1-nitrobutane |
| Veber Rule | True |
| Classyfire Superclass | Organic 1,3-dipolar compounds |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H11NO2 |
| Inchi Key | NAURQXSCQKYEIC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2-methyl-1-nitro-butane |
| Esol Class | Very soluble |
| Functional Groups | C[N+](=O)[O-] |
| Compound Name | 2-Methyl-1-nitrobutane |
| Exact Mass | 117.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 117.079 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 117.15 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C5H11NO2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3 |
| Smiles | CCC(C)C[N+](=O)[O-] |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493