m-Formylbenzonitrile
PubChem CID: 90670
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| Compound Synonyms | 3-Cyanobenzaldehyde, 24964-64-5, 3-Formylbenzonitrile, Benzonitrile, 3-formyl-, m-Formylbenzonitrile, m-cyanobenzaldehyde, MFCD00003344, EINECS 246-549-1, DTXSID30179677, M-cyanobenazldehyde, 3-FormYl-Benzonitrile, 3cyano-benzaldehyde, m-cyano benzaldehyde, 3-cyano benzaldehyde, 3-cyano-benzaldehyde, meta-cyanobenzaldehyde, 3-Formylbenzonitrile #, 3-Formylbenzonitrile, 98%, SCHEMBL67236, benzenecarbonitrile, 3-formyl-, CHEMBL4561930, DTXCID90102168, ALBB-017979, STR02286, CL8319, STL163410, AKOS000121154, AC-1102, CS-W007808, FF30796, PS-4629, SY009078, 3-Formylbenzonitrile, m-Formylbenzonitrile, DB-046591, NS00027778, EN300-25513, F2124-0232, Z210802450, 246-549-1 |
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| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | O=Ccccccc6)C#N |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoyl derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 167.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-formylbenzonitrile |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H5NO |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | HGZJJKZPPMFIBU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3-cyanobenzaldehyde |
| Esol Class | Very soluble |
| Functional Groups | cC#N, cC=O |
| Compound Name | m-Formylbenzonitrile |
| Exact Mass | 131.037 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 131.037 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 131.13 |
| 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/C8H5NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,6H |
| Smiles | C1=CC(=CC(=C1)C#N)C=O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965