Glutaronitrile
PubChem CID: 10994
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| Compound Synonyms | Glutaronitrile, PENTANEDINITRILE, 544-13-8, 1,3-Dicyanopropane, Glutarodinitrile, Glutaric acid dinitrile, 1,3-Trimethylenedinitrile, Pyrotartaric acid nitrile, Glutaric dinitrile, 903903-26-4, Trimethylene dicyanide, NSC 3807, EINECS 208-861-6, UNII-01ZI68F3CQ, BRN 1738385, 01ZI68F3CQ, AI3-07024, NSC-3807, GLUTARONITRILE [MI], DTXSID6060266, 4-02-00-01941 (Beilstein Handbook Reference), MFCD00001970, 1-(1-Ethylpropyl)-6-ethynyl-1,3-dihydro-2H-imidazo[4,5-b]pyrazin-2-one, CK 2017357, 1, 3-Dicyanopropane, Glutaronitrile, 99%, WLN: NC3CN, DTXCID2041705, NSC3807, 1,3-Dicyanopropane, Pentanedinitrile, AKOS000156040, DB-071848, G0072, NS00033078, D95363, EN300-300474, A830168, A843532, Q3059923, F0001-1431, 208-861-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Aminoacids |
| Deep Smiles | N#CCCCC#N |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organonitrogen compounds |
| Classyfire Subclass | Organic cyanides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 104.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pentanedinitrile |
| Veber Rule | True |
| Classyfire Superclass | Organic nitrogen compounds |
| Xlogp | -0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H6N2 |
| Inchi Key | ZTOMUSMDRMJOTH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | pentanedinitrile |
| Esol Class | Highly soluble |
| Functional Groups | CC#N |
| Compound Name | Glutaronitrile |
| Exact Mass | 94.0531 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 94.0531 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 94.11 |
| 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/C5H6N2/c6-4-2-1-3-5-7/h1-3H2 |
| Smiles | C(CC#N)CC#N |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699155