Pyrrolnitrin
PubChem CID: 13916
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| Compound Synonyms | Pyrrolnitrin, 1018-71-9, Pyrrolnitrine, Pyroace, Pirrolnitrina, 3-Chloro-4-(3-chloro-2-nitrophenyl)pyrrole, Pyrrolnitrinum, NSC-107654, 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole, Pyrollnitrin, FR 005759, 3-Chloro-4-(2'-nitro-3'-chlorophenyl)pyrrole, Pyrrolnitrine [INN-French], Pyrrolnitrinum [INN-Latin], Pirrolnitrina [INN-Spanish], 1H-Pyrrole, 3-chloro-4-(3-chloro-2-nitrophenyl)-, NSC 107654, Pyrrolnitrin [USAN:INN:JAN], Pyrrole, 3-chloro-4-(3-chloro-2-nitrophenyl)-, EINECS 213-812-7, N0P24B6EDQ, NSC107654, BRN 1287646, DTXSID9046867, CHEBI:32079, PYRROLNITRIN [MI], PYRROLNITRIN [INN], PYRROLNITRIN [JAN], PYRROLNITRIN [USAN], PYRROLNITRIN [MART.], PYRROLNITRIN [WHO-DD], DTXCID7026867, 5-20-07-00373 (Beilstein Handbook Reference), 3-Chloro-4-(3-chloro-2-nitro-phenyl)-1H-pyrrole, NCGC00181136-01, Pyrrolnitrine (INN-French), Pyrrolnitrinum (INN-Latin), Pirrolnitrina (INN-Spanish), PYRROLNITRIN (MART.), 3-Chloro-4-(3-chloro-2-nitrophenyl)pyrrole, 3-Chloro-4-(3-chloro-2-nitrophenyl)pyrrole, UNII-N0P24B6EDQ, Pirrolnitrin, Pyrrolnitrin?, Pyrrolnitrine, Pyroace, SCHEMBL73199, CHEMBL97972, D01AA07, Pyrrolnitrin (JP17/USAN/INN), WLN: T5MJ CG DR CG BNW, BCP33872, Tox21_112743, NSC637277, AKOS040756417, DB13603, NSC-637277, AC-32022, DA-57275, MS-23618, CAS-1018-71-9, HY-133704, CS-0129743, NS00011732, D01094, G12708, Q371817, Pyrrolnitrin from Pseudomonas cepacia, >=98% (HPLC), solid, Pyrrolnitrin, 3-Chloro-4-(3-chloro-2-nitrophenyl)pyrrole_HCD40, 213-812-7 |
|---|---|
| Topological Polar Surface Area | 61.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 272.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P51450, Q96KQ7, O94782, O75496, Q9NUW8, n.a., P10275 |
| Iupac Name | 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C10H6Cl2N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QJBZDBLBQWFTPZ-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -3.696 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.1 |
| Compound Name | Pyrrolnitrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 255.981 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 255.981 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 257.07 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9652212 |
| Inchi | InChI=1S/C10H6Cl2N2O2/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12/h1-5,13H |
| Smiles | C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])C2=CNC=C2Cl |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Backhousia Citriodora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Capraria Biflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Centipeda Minima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Mentha Timija (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Senecio Macrocephalus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Upuna Borneensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all