2-[4-[(6-bromo-2-pyridinyl)hydrazinylidene]cyclohexyl]isoindole-1,3-dione

C19H17BrN4O2 — CID 58512479

IUPAC2-[4-[(6-bromo-2-pyridinyl)hydrazinylidene]cyclohexyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1CCC(=NNc2cccc(Br)n2)CC1
InChIInChI=1S/C19H17BrN4O2/c20-16-6-3-7-17(21-16)23-22-12-8-10-13(11-9-12)24-18(25)14-4-1-2-5-15(14)19(24)26/h1-7,13H,8-11H2,(H,21,23)/b22-12-
InChIKeyOKLUNUXWGVYABN-UUYOSTAYSA-N
MW413.28 g/mol
LogP3.85
Rot. Bonds3

About 2-[4-[(6-bromo-2-pyridinyl)hydrazinylidene]cyclohexyl]isoindole-1,3-dione

2-[4-[(6-bromo-2-pyridinyl)hydrazinylidene]cyclohexyl]isoindole-1,3-dione (PubChem CID 58512479) has the molecular formula C19H17BrN4O2 and a molecular weight of 413.28 g/mol. Its IUPAC name is 2-[4-[(6-bromo-2-pyridinyl)hydrazinylidene]cyclohexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[(6-bromo-2-pyridinyl)hydrazinylidene]cyclohexyl]isoindole-1,3-dione
PubChem CID58512479
Molecular FormulaC19H17BrN4O2
Molecular Weight413.28 g/mol
Exact Mass412.05
IUPAC Name2-[4-[(6-bromo-2-pyridinyl)hydrazinylidene]cyclohexyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1CCC(=NNc2cccc(Br)n2)CC1
InChIInChI=1S/C19H17BrN4O2/c20-16-6-3-7-17(21-16)23-22-12-8-10-13(11-9-12)24-18(25)14-4-1-2-5-15(14)19(24)26/h1-7,13H,8-11H2,(H,21,23)/b22-12-
InChIKeyOKLUNUXWGVYABN-UUYOSTAYSA-N
XLogP3.85
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-2-pyridinyl)hydrazinylidene]cyclohexyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[(6-bromo-2-pyridinyl)hydrazinylidene]cyclohexyl]isoindole-1,3-dione (CID 58512479) is 2-[4-[(6-bromo-2-pyridinyl)hydrazinylidene]cyclohexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[(6-bromo-2-pyridinyl)hydrazinylidene]cyclohexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[(6-bromo-2-pyridinyl)hydrazinylidene]cyclohexyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C1CCC(=NNc2cccc(Br)n2)CC1.
What is the InChIKey of 2-[4-[(6-bromo-2-pyridinyl)hydrazinylidene]cyclohexyl]isoindole-1,3-dione?
The InChIKey is OKLUNUXWGVYABN-UUYOSTAYSA-N. The full InChI is InChI=1S/C19H17BrN4O2/c20-16-6-3-7-17(21-16)23-22-12-8-10-13(11-9-12)24-18(25)14-4-1-2-5-15(14)19(24)26/h1-7,13H,8-11H2,(H,21,23)/b22-12-.
What are the key properties of 2-[4-[(6-bromo-2-pyridinyl)hydrazinylidene]cyclohexyl]isoindole-1,3-dione?
2-[4-[(6-bromo-2-pyridinyl)hydrazinylidene]cyclohexyl]isoindole-1,3-dione has a molecular weight of 413.28 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-bromo-2-pyridinyl)hydrazinylidene]cyclohexyl]isoindole-1,3-dione is sourced from PubChem (CID 58512479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).