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3-Pyridinecarboxaldehyde

PubChem CID: 10371

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Compound Synonyms 3-Pyridinecarboxaldehyde, Nicotinaldehyde, 500-22-1, Pyridine-3-carbaldehyde, 3-Pyridinaldehyde, Pyridine-3-carboxaldehyde, Nicotinealdehyde, 3-Pyridylcarboxaldehyde, Nicotinic aldehyde, 3-FORMYLPYRIDINE, Pyridine-3-aldehyde, 3-Pyridylaldehyde, 3-Pyridinealdehyde, Rowalind, 3-Pyridenecarboxaldehyde, 3-Pyridinecarbaldehyde, 3-Pyridine carboxaldehyde, NSC 8952, 3-Nicotinaldehyde, EINECS 207-900-4, UNII-840R4IDQ1T, MFCD00006382, BRN 0105343, CHEBI:28345, AI3-33231, NSC-8952, .beta.-Pyridinecarbonaldehyde, 840R4IDQ1T, CHEMBL268493, DTXSID2022044, NICOTINALDEHYDE [WHO-DD], 5-21-07-00334 (Beilstein Handbook Reference), pyridine, 3-formyl-, beta-Pyridinecarbonaldehyde, 3Formylpyridine, nicotin-aldehyde, 3Pyridinaldehyde, 3Pyridylaldehyde, nicotine aldehyde, nicotine-aldehyde, 3Pyridinealdehyde, 3-picolinaldehyde, 3-pyridinaidehyde, 3-formyl-pyridine, pyridin-3-aldehyde, Pyridine3carbaldehyde, PncA Inhibitor, 2, 3Pyridylcarboxaldehyde, Pyridine3carboxaldehyde, 3-pyridinecarboaldehyde, pyridin-3-carbaldehyde, 3-pyridine carbaldehyde, pyridine-3 carbaldehyde, pyridine 3carboxaldehyde, 3-pyridyl carboxaldehyde, 3-pyridyl-carboxaldehyde, pyridin-3-carboxaldehyde, pyridine-3-carboaldehyde, betaPyridinecarbonaldehyde, 3-pyridine-carboxaldehyde, pryidine-5-carboxaldehyde, pyridine 3-carboxaldehyde, pyridine-5-carboxaldehyde, pyridine-3 -carboxaldehyde, SCHEMBL55950, Nicotinamidase Inhibitor, 16, NICOTINALDEHYDE [INCI], 3-Pyridinecarboxaldehyde, 98%, DTXCID002044, NSC8952, CS-D1122, STR00136, BDBM50026863, CGA300407 MB 10, STL185602, AKOS000119053, AB00744, AC-2428, FP12066, Nicotinaldehyde, Pyridine-3-carboxaldehyde, DB-016185, N0090, NS00031995, EN300-18992, C07327, A827936, Q17325466, F2190-0612, Z104472124, 3-pyridinecarboxaldehyde, nicotinaldehyde, pyridine-3-carboxaldehyde, 3-Pyridinemethanol or 3-pyridinecarboxaldehyde or nicotinaldehyde, 207-900-4, PYF
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 30.0
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Pyridine alkaloids
Deep Smiles O=Cccccnc6
Heavy Atom Count 8.0
Classyfire Class Pyridines and derivatives
Scaffold Graph Node Level C1CCNCC1
Classyfire Subclass Pyridine carboxaldehydes
Isotope Atom Count 0.0
Molecular Complexity 82.6
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q9ES14, P80456, O42713, P0A0J7, P31648
Iupac Name pyridine-3-carbaldehyde
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 0.3
Gsk 4 400 Rule True
Molecular Formula C6H5NO
Scaffold Graph Node Bond Level c1ccncc1
Prediction Swissadme 0.0
Inchi Key QJZUKDFHGGYHMC-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.0
Logs 0.366
Rotatable Bond Count 1.0
Logd 0.42
Synonyms 3-pyridinecarboxaldehyde
Esol Class Very soluble
Functional Groups cC=O, cnc
Compound Name 3-Pyridinecarboxaldehyde
Prediction Hob Swissadme 0.0
Exact Mass 107.037
Formal Charge 0.0
Monoisotopic Mass 107.037
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 107.11
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
Esol -1.1757943999999996
Inchi InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H
Smiles C1=CC(=CN=C1)C=O
Nring 1.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Nicotinic acid alkaloids

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  • 45. Outgoing r'ship FOUND_IN to/from Ziziphus Jujuba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700625
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