4,5,6,7-tetrabromo-2-cyclohexylisoindole-1,3-dione

C14H11Br4NO2 — CID 17386857

IUPAC4,5,6,7-tetrabromo-2-cyclohexylisoindole-1,3-dione
SMILESO=C1c2c(Br)c(Br)c(Br)c(Br)c2C(=O)N1C1CCCCC1
InChIInChI=1S/C14H11Br4NO2/c15-9-7-8(10(16)12(18)11(9)17)14(21)19(13(7)20)6-4-2-1-3-5-6/h6H,1-5H2
InChIKeyACMKTZGMQLVWFQ-UHFFFAOYSA-N
MW544.86 g/mol
LogP5.67
Rot. Bonds1

About 4,5,6,7-tetrabromo-2-cyclohexylisoindole-1,3-dione

4,5,6,7-tetrabromo-2-cyclohexylisoindole-1,3-dione (PubChem CID 17386857) has the molecular formula C14H11Br4NO2 and a molecular weight of 544.86 g/mol. Its IUPAC name is 4,5,6,7-tetrabromo-2-cyclohexylisoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrabromo-2-cyclohexylisoindole-1,3-dione
PubChem CID17386857
Molecular FormulaC14H11Br4NO2
Molecular Weight544.86 g/mol
Exact Mass540.75
IUPAC Name4,5,6,7-tetrabromo-2-cyclohexylisoindole-1,3-dione
SMILESO=C1c2c(Br)c(Br)c(Br)c(Br)c2C(=O)N1C1CCCCC1
InChIInChI=1S/C14H11Br4NO2/c15-9-7-8(10(16)12(18)11(9)17)14(21)19(13(7)20)6-4-2-1-3-5-6/h6H,1-5H2
InChIKeyACMKTZGMQLVWFQ-UHFFFAOYSA-N
XLogP5.67
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.86
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexyl-4,5,6,7-tetrafluoroisoindole-1,3-dione
CID 14274184
2,10-dibromo-6,13-dicyclohexyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 59861066
3,4-dichloro-1-cyclohexylpyrrole-2,5-dione
CID 729254
10,11,14,15,21,22,25,26-octachloro-7,18-dicyclohexyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 58194115
4,7-dichloro-2-cyclopentylisoindole-1,3-dione
CID 25144342
2-cyclodecylisoindole-1,3-dione
CID 123786237
1-cycloundecylpiperidine-2,6-dione
CID 166752718
1,3-dicyclohexyl-1,3-diazepane-2,4,7-trione
CID 101192207
2-cyclohexyl-4-piperidin-1-ylisoindole-1,3-dione
CID 139204663
2-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-4,5,6,7-tetrabromoisoindole-1,3-dione
CID 22153615
1-cyclooctyl-3-methylpyrrole-2,5-dione
CID 43236233
11,14,22-tribromo-7,18-dicyclohexyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13,15,20,23,25-decaene-6,8,17,19-tetrone
CID 11297294

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrabromo-2-cyclohexylisoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrabromo-2-cyclohexylisoindole-1,3-dione (CID 17386857) is 4,5,6,7-tetrabromo-2-cyclohexylisoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrabromo-2-cyclohexylisoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrabromo-2-cyclohexylisoindole-1,3-dione is O=C1c2c(Br)c(Br)c(Br)c(Br)c2C(=O)N1C1CCCCC1.
What is the InChIKey of 4,5,6,7-tetrabromo-2-cyclohexylisoindole-1,3-dione?
The InChIKey is ACMKTZGMQLVWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br4NO2/c15-9-7-8(10(16)12(18)11(9)17)14(21)19(13(7)20)6-4-2-1-3-5-6/h6H,1-5H2.
What are the key properties of 4,5,6,7-tetrabromo-2-cyclohexylisoindole-1,3-dione?
4,5,6,7-tetrabromo-2-cyclohexylisoindole-1,3-dione has a molecular weight of 544.86 g/mol, XLogP of 5.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrabromo-2-cyclohexylisoindole-1,3-dione is sourced from PubChem (CID 17386857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).