2-Iodobenzoic acid
PubChem CID: 6941
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| Compound Synonyms | 2-IODOBENZOIC ACID, 88-67-5, o-Iodobenzoic acid, Benzoic acid, 2-iodo-, Benzoic acid, o-iodo-, Iodobenzoic acid, USAF EK-572, Kyselina o-jodbenzoova, MFCD00002419, o-Jod-benzoesaeure, 2-Jod-benzoesaeure, 2-Iodo-benzoic acid, Kyselina o-jodbenzoova [Czech], NSC 3772, EINECS 201-850-7, BRN 1861406, AI3-01811, CHEBI:287979, 7Q00V80J7Q, 2-(Iodo-(125)I)-benzoic acid, NSC-3772, 1321-07-9, DTXSID6058976, O-IODOBENZOIC ACID [MI], 2-iodo benzoic acid, Benzoic acid, iodo-, Progonasyl, UNII-7Q00V80J7Q, oIodobenzoic acid, Benzoic acid, oiodo, Kyselina ojodbenzoova, Benzoic acid, 2iodo, Ortho-iodobenzoic acid, Benzoic acid, 2-iodo, ortho-iodo benzoic acid, 2-IODOBENZOICACID, Maybridge1_001326, WLN: QVR BI, 2-Iodobenzoic acid, 98%, SCHEMBL40612, 2(Iodo(125)I)benzoic acid, CHEMBL112424, DTXCID6048624, HMS545E06, NSC3772, CS-D0909, STR04823, GEO-04834, STK256890, AKOS000119657, BS-4598, CCG-233561, NCGC00336388-01, AC-26054, HY-77433, SRI-10864-03, SY001344, DB-014123, I0053, NS00022866, 2-Iodobenzoic acid, purum, >=95.0% (GC), EN300-18255, A20364, AA-506/30136037, AC-907/25014156, doi:10.14272/CJNZAXGUTKBIHP-UHFFFAOYSA-N.1, Q2535469, 2-Iodobenzoic acid, >=99%, purified by sublimation, Z57637028, F0001-2188, 201-850-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | OC=O)cccccc6I |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 136.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-iodobenzoic acid |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.4 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H5IO2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | CJNZAXGUTKBIHP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2-Jod-benzoesaeure, O-Iodobenzoic acid, O-Jod-benzoesaeure, O-Iodobenzoate, 2-Iodobenzoate, 2-Iodobenzoic acid, 123I-labeled, 2-Iodobenzoic acid, 125I-labeled, 2-Iodobenzoic acid, 131I-labeled, 2-Iodobenzoic acid, monosodium salt, 2-Iodobenzoic acid, monosodium salt, 131I-labeled, 2-Iodobenzoic acid, potassium salt, 2-Iodobenzoic-(125)I acid, OISB, Progonasyl, O-Iodobenzoic-(125)I acid, Ortho-iodo-sodium benzoate, Sodium 2-iodobenzoate, 2-iodobenzoic acid |
| Esol Class | Soluble |
| Functional Groups | cC(=O)O, cI |
| Compound Name | 2-Iodobenzoic acid |
| Kingdom | Organic compounds |
| Exact Mass | 247.933 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 247.933 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 248.02 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10) |
| Smiles | C1=CC=C(C(=C1)C(=O)O)I |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Halobenzoic acids |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Tectona Grandis (Plant) Rel Props:Reference:ISBN:9788172361150