Methyl 2-(2-nitrophenyl)acetate
PubChem CID: 520464
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| Compound Synonyms | methyl 2-(2-nitrophenyl)acetate, 30095-98-8, Methyl (2-nitrophenyl)acetate, METHYL (2-NITRO-PHENYL)-ACETATE, MFCD00968465, DTXSID30334360, (2-Nitrophenyl)acetic acid, methyl ester, 2-NITROPHENYLACETIC ACID METHYL ESTER, Benzeneacetic acid, 2-nitro-, methyl ester, Methyl o-nitrophenylacetate, Methyl 2-nitrophenylacetate, SCHEMBL908565, methyl2-(2-nitrophenyl)acetate, DTXCID40285450, Methyl (2-nitrophenyl)acetate #, AKOS006242567, 2-Nitrophenyl acetic acid methyl ester, AB07849, AS-8007, CS-W002717, AC-29351, SY019941, (2-nitro-phenyl)-acetic acid methyl ester, EN300-316706, Q63399598, 888-922-7 |
|---|---|
| Topological Polar Surface Area | 72.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 223.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-(2-nitrophenyl)acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C9H9NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SWMFAAPTSMVULA-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -2.421 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.696 |
| Compound Name | Methyl 2-(2-nitrophenyl)acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 195.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 195.053 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 195.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.306521657142857 |
| Inchi | InChI=1S/C9H9NO4/c1-14-9(11)6-7-4-2-3-5-8(7)10(12)13/h2-5H,6H2,1H3 |
| Smiles | COC(=O)CC1=CC=CC=C1[N+](=O)[O-] |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients