3-Methyl-1-nitrobutane
PubChem CID: 69396
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| Compound Synonyms | 3-Methyl-1-nitrobutane, 627-67-8, Butane, 3-methyl-1-nitro-, 1-Nitro-3-methylbutane, EINECS 211-008-0, UNII-2044IXU3WI, nitro-3-methylbutane, 2044IXU3WI, 2-METHYL-4-NITROBUTANE, 4-nitro-2-methylbutane, CHEBI:180668, DTXSID90211769, MFCD18910255, 3-methyl-1-nitro-butane, SCHEMBL265274, DTXCID70134260, AC1797, AKOS015841732, CS-12758, SY224455, CS-0252338, NS00022566, EN300-59861, Q27253419, 211-008-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 45.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CCCC[N+]=O)[O-]))))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 | 75.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-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 | FEJLPMVSVDSKHJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 1-nitro-3-methylbutane, 3-methyl-1-nitro-butane |
| Esol Class | Very soluble |
| Functional Groups | C[N+](=O)[O-] |
| Compound Name | 3-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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C5H11NO2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3 |
| Smiles | CC(C)CC[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 - 2. Outgoing r'ship
FOUND_INto/from Viscum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701029