2-cyclohexyl-N-(2,4-dibromophenyl)-3-oxo-1H-isoindole-4-carboxamide

C21H20Br2N2O2 — CID 24792879

IUPAC2-cyclohexyl-N-(2,4-dibromophenyl)-3-oxo-1H-isoindole-4-carboxamide
SMILESO=C(Nc1ccc(Br)cc1Br)c1cccc2c1C(=O)N(C1CCCCC1)C2
InChIInChI=1S/C21H20Br2N2O2/c22-14-9-10-18(17(23)11-14)24-20(26)16-8-4-5-13-12-25(21(27)19(13)16)15-6-2-1-3-7-15/h4-5,8-11,15H,1-3,6-7,12H2,(H,24,26)
InChIKeyAQKQFXDXJQTHRS-UHFFFAOYSA-N
MW492.21 g/mol
LogP5.75
Rot. Bonds3

About 2-cyclohexyl-N-(2,4-dibromophenyl)-3-oxo-1H-isoindole-4-carboxamide

2-cyclohexyl-N-(2,4-dibromophenyl)-3-oxo-1H-isoindole-4-carboxamide (PubChem CID 24792879) has the molecular formula C21H20Br2N2O2 and a molecular weight of 492.21 g/mol. Its IUPAC name is 2-cyclohexyl-N-(2,4-dibromophenyl)-3-oxo-1H-isoindole-4-carboxamide.

Molecular Properties

Compound Name2-cyclohexyl-N-(2,4-dibromophenyl)-3-oxo-1H-isoindole-4-carboxamide
PubChem CID24792879
Molecular FormulaC21H20Br2N2O2
Molecular Weight492.21 g/mol
Exact Mass489.99
IUPAC Name2-cyclohexyl-N-(2,4-dibromophenyl)-3-oxo-1H-isoindole-4-carboxamide
SMILESO=C(Nc1ccc(Br)cc1Br)c1cccc2c1C(=O)N(C1CCCCC1)C2
InChIInChI=1S/C21H20Br2N2O2/c22-14-9-10-18(17(23)11-14)24-20(26)16-8-4-5-13-12-25(21(27)19(13)16)15-6-2-1-3-7-15/h4-5,8-11,15H,1-3,6-7,12H2,(H,24,26)
InChIKeyAQKQFXDXJQTHRS-UHFFFAOYSA-N
XLogP5.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.21
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-(2,4-dibromophenyl)-3-oxo-1H-isoindole-4-carboxamide?
The IUPAC name of 2-cyclohexyl-N-(2,4-dibromophenyl)-3-oxo-1H-isoindole-4-carboxamide (CID 24792879) is 2-cyclohexyl-N-(2,4-dibromophenyl)-3-oxo-1H-isoindole-4-carboxamide.
What is the SMILES notation for 2-cyclohexyl-N-(2,4-dibromophenyl)-3-oxo-1H-isoindole-4-carboxamide?
The canonical SMILES for 2-cyclohexyl-N-(2,4-dibromophenyl)-3-oxo-1H-isoindole-4-carboxamide is O=C(Nc1ccc(Br)cc1Br)c1cccc2c1C(=O)N(C1CCCCC1)C2.
What is the InChIKey of 2-cyclohexyl-N-(2,4-dibromophenyl)-3-oxo-1H-isoindole-4-carboxamide?
The InChIKey is AQKQFXDXJQTHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Br2N2O2/c22-14-9-10-18(17(23)11-14)24-20(26)16-8-4-5-13-12-25(21(27)19(13)16)15-6-2-1-3-7-15/h4-5,8-11,15H,1-3,6-7,12H2,(H,24,26).
What are the key properties of 2-cyclohexyl-N-(2,4-dibromophenyl)-3-oxo-1H-isoindole-4-carboxamide?
2-cyclohexyl-N-(2,4-dibromophenyl)-3-oxo-1H-isoindole-4-carboxamide has a molecular weight of 492.21 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-(2,4-dibromophenyl)-3-oxo-1H-isoindole-4-carboxamide is sourced from PubChem (CID 24792879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).