Benzyl isocyanate
PubChem CID: 76639
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Benzyl isocyanate, 3173-56-6, (Isocyanatomethyl)benzene, Isocyanatomethylbenzene, Benzene, (isocyanatomethyl)-, Isocyanic Acid Benzyl Ester, 1-(isocyanatomethyl)benzene, Benzylisocyanate, 8I2LI357GQ, EINECS 221-640-9, MFCD00009701, NSC-118415, DTXSID40863116, NSC 118415, 25550-57-6, phenylmethyl isocyanate, Benzene, isocyanatomethyl-, UNII-8I2LI357GQ, benzyl isocynate, phenylmethylisocyanate, NSC118415, Benzyl isocyanate, 99%, (Isocyanatomethyl)benzene #, SCHEMBL5966, DTXCID30811782, ALBB-007528, GEO-00302, STK504597, AKOS000265473, FB01385, SB74529, AS-17365, DB-048095, I0426, NS00046247, D91149, EN300-108000, Q27270562, F2163-0007, 221-640-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | O=C=NCcccccc6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 132.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | isocyanatomethylbenzene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H7NO |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | YDNLNVZZTACNJX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | benzyl isocyanate |
| Esol Class | Soluble |
| Functional Groups | CN=C=O |
| Compound Name | Benzyl isocyanate |
| Exact Mass | 133.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 133.053 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 133.15 |
| 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/C8H7NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2 |
| Smiles | C1=CC=C(C=C1)CN=C=O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Lepidium Didymum (Plant) Rel Props:Reference:ISBN:9788185042145