1-Isocyano-2-methylbenzene
PubChem CID: 575991
Connections displayed (default: 10).
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| Compound Synonyms | 2-Tolylisocyanide, 10468-64-1, 1-isocyano-2-methylbenzene, o-Tolyl isocyanide, 2-TOLYLISOCYANIDE 95, 2-Methylphenylisocyanide, Tolylisocyanid, SCHEMBL265138, DTXSID60341820, BCP21429, AKOS006340246, EN300-1177209, 624-793-3 |
|---|---|
| Topological Polar Surface Area | 4.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 131.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-isocyano-2-methylbenzene |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C8H7N |
| Prediction Swissadme | 0.0 |
| Inchi Key | HGHZICGHCZFYNX-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Logs | -2.56 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.449 |
| Compound Name | 1-Isocyano-2-methylbenzene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 117.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 117.058 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 117.15 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4519695333333336 |
| Inchi | InChI=1S/C8H7N/c1-7-5-3-4-6-8(7)9-2/h3-6H,1H3 |
| Smiles | CC1=CC=CC=C1[N+]#[C-] |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lonicera Confusa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lonicera Fulvotomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lonicera Hypoglauca (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lonicera Macranthoides (Plant) Rel Props:Source_db:cmaup_ingredients