2-Benzoylbenzoic Acid
PubChem CID: 6813
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| Compound Synonyms | 2-BENZOYLBENZOIC ACID, 85-52-9, o-Benzoylbenzoic acid, Benzoic acid, 2-benzoyl-, Benzophenone-2-carboxylic acid, 2-Carboxybenzophenone, Benzoic acid, o-benzoyl-, o-Carboxybenzophenone, Benzophenone-2-carbonic acid, 2-Benzoquinonecarboxylic acid, Ortho-benzoylbenzoic acid, BENZOYLBENZOIC ACID, NSC 6646, SKP 10A, 2-(phenylcarbonyl)benzoic acid, 2-BenzoYl-Benzoic Acid, HSDB 5249, EINECS 201-612-2, MFCD00002472, BRN 1107841, AI3-15222, 1N20Y812XW, NSC-6646, CHEMBL196812, DTXSID6058924, 4-10-00-02977 (Beilstein Handbook Reference), 27458-06-6, 2-BENZOQUINONECARBOXYLIC ACID [HSDB], 2-BenzoylbenzoicAcid, o-benzoyl benzoic acid, UNII-1N20Y812XW, Benzoylbenzoesaure, oCarboxybenzophenone, 2Carboxybenzophenone, oBenzoylbenzoic acid, o-benzoyl-benzoic acid, Benzoic acid, obenzoyl, orthobenzoylbenzoic acid, 0-benzoyl benzoic acid, 2-benzoyl benzoic acid, Benzoic acid, 2benzoyl, Benzophenone2carbonic acid, 2Benzoquinonecarboxylic acid, Benzophenone2carboxylic acid, Oprea1_391180, SCHEMBL76332, 2-Benzoylbenzoic acid, 98%, IFLab1_004537, DTXCID2048450, 1-carboxy-2-phenylcarbonylbenzene, NSC6646, HMS1424O05, STR03489, BBL007937, BDBM50174202, STK387490, AKOS000118995, AC-2859, CCG-202854, FB38104, IDI1_010292, DB-323740, B0103, CS-0070866, EU-0033235, NS00022843, EN300-19131, E80960, AG-205/01795007, SR-01000596918, SR-01000596918-1, Q27252633, F0902-7613, Z104472890, 201-612-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(C1CCCCC1)C1CCCCC1 |
| Deep Smiles | O=Ccccccc6C=O)O))))))))cccccc6 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(C1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Benzophenones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 292.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-benzoylbenzoic acid |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H10O3 |
| Scaffold Graph Node Bond Level | O=C(c1ccccc1)c1ccccc1 |
| Inchi Key | FGTYTUFKXYPTML-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | o-benzylbezoic acid |
| Esol Class | Soluble |
| Functional Groups | cC(=O)O, cC(c)=O |
| Compound Name | 2-Benzoylbenzoic Acid |
| Exact Mass | 226.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 226.23 |
| 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/C14H10O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-9H,(H,16,17) |
| Smiles | C1=CC=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Erigeron Canadensis (Plant) Rel Props:Reference:ISBN:9788172360481