Methyl 1-oxo-1,2-dihydroisoquinoline-4-carboxylate
PubChem CID: 641184
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| Compound Synonyms | 37497-84-0, methyl 1-oxo-1,2-dihydroisoquinoline-4-carboxylate, methyl 1-oxo-1,2-dihydro-4-isoquinolinecarboxylate, 1-Hydroxy-isoquinoline-4-carboxylic acid methyl ester, methyl 1-oxo-2H-isoquinoline-4-carboxylate, 1-Oxo-1,2-dihydro-isoquinoline-4-carboxylic acid methyl ester, 4-isoquinolinecarboxylic acid, 1,2-dihydro-1-oxo-, methyl ester, MFCD00140352, methyl 1-hydroxyisoquinoline-4-carboxylate, Bionet2_001438, Oprea1_107315, Oprea1_455272, Oprea1_873339, MLS000703168, SCHEMBL926243, CHEMBL1697952, SCHEMBL12790131, DTXSID10348869, HLIJPUALSQELGB-UHFFFAOYSA-N, HMS1368B08, HMS2628O14, AKOS004912359, SB36905, SMR000273632, DB-049119, CS-0341097, 9B-073, F13267, SR-01000468932, Methyl 1,2-dihydro-1-oxo-4-isoquinolinecarboxylate, Methyl 1.2-dihydro-1-oxo-4-isoquinolinecarboxylate, methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxylate, SR-01000468932-1, InChI=1/C11H9NO3/c1-15-11(14)9-6-12-10(13)8-5-3-2-4-7(8)9/h2-6H,1H3,(H,12,13 |
|---|---|
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 322.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O75164, P11473, Q9UNA4, P49798, P17405, Q9NUW8, P53350, P27695 |
| Iupac Name | methyl 1-oxo-2H-isoquinoline-4-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C11H9NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HLIJPUALSQELGB-UHFFFAOYSA-N |
| Fcsp3 | 0.0909090909090909 |
| Logs | -2.935 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.832 |
| Compound Name | Methyl 1-oxo-1,2-dihydroisoquinoline-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 203.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 203.058 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 203.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.677054733333333 |
| Inchi | InChI=1S/C11H9NO3/c1-15-11(14)9-6-12-10(13)8-5-3-2-4-7(8)9/h2-6H,1H3,(H,12,13) |
| Smiles | COC(=O)C1=CNC(=O)C2=CC=CC=C21 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubus Idaeus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all