5-bromo-2-cyclohexyl-4-[(4-methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)diazenyl]isoindole-1,3-dione

C21H22BrN3O6 — CID 143507820

IUPAC5-bromo-2-cyclohexyl-4-[(4-methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)diazenyl]isoindole-1,3-dione
SMILESCOC1=C(/N=N/c2c(Br)ccc3c2C(=O)N(C2CCCCC2)C3=O)C(=O)OC(C)(C)O1
InChIInChI=1S/C21H22BrN3O6/c1-21(2)30-19(28)16(20(29-3)31-21)24-23-15-13(22)10-9-12-14(15)18(27)25(17(12)26)11-7-5-4-6-8-11/h9-11H,4-8H2,1-3H3/b24-23+
InChIKeyDGEPFQKCIMKHAE-WCWDXBQESA-N
MW492.33 g/mol
LogP4.59
Rot. Bonds4

About 5-bromo-2-cyclohexyl-4-[(4-methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)diazenyl]isoindole-1,3-dione

5-bromo-2-cyclohexyl-4-[(4-methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)diazenyl]isoindole-1,3-dione (PubChem CID 143507820) has the molecular formula C21H22BrN3O6 and a molecular weight of 492.33 g/mol. Its IUPAC name is 5-bromo-2-cyclohexyl-4-[(4-methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)diazenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-cyclohexyl-4-[(4-methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)diazenyl]isoindole-1,3-dione
PubChem CID143507820
Molecular FormulaC21H22BrN3O6
Molecular Weight492.33 g/mol
Exact Mass491.07
IUPAC Name5-bromo-2-cyclohexyl-4-[(4-methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)diazenyl]isoindole-1,3-dione
SMILESCOC1=C(/N=N/c2c(Br)ccc3c2C(=O)N(C2CCCCC2)C3=O)C(=O)OC(C)(C)O1
InChIInChI=1S/C21H22BrN3O6/c1-21(2)30-19(28)16(20(29-3)31-21)24-23-15-13(22)10-9-12-14(15)18(27)25(17(12)26)11-7-5-4-6-8-11/h9-11H,4-8H2,1-3H3/b24-23+
InChIKeyDGEPFQKCIMKHAE-WCWDXBQESA-N
XLogP4.59
TPSA106.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.33
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[(2-methoxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)diazenyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 143507975
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
2-cyclodecylisoindole-1,3-dione
CID 123786237
2-cyclohexyl-4-piperidin-1-ylisoindole-1,3-dione
CID 139204663
4,5,6,7-tetrabromo-2-cyclohexylisoindole-1,3-dione
CID 17386857
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
4-amino-2-(4,4-dimethylcycloheptyl)isoindole-1,3-dione
CID 65084134
6-cyclopentyl-13-(4-methylcyclohexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 59469708
6-amino-2-cyclohexylbenzo[de]isoquinoline-1,3-dione
CID 18400496
4,7-dichloro-2-cyclopentylisoindole-1,3-dione
CID 25144342
5-amino-16-cyclohexyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 15476515
2-cyclohexyl-5,6,7,8-tetraphenylbenzo[f]isoindole-1,3-dione
CID 132508636

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-cyclohexyl-4-[(4-methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)diazenyl]isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-cyclohexyl-4-[(4-methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)diazenyl]isoindole-1,3-dione (CID 143507820) is 5-bromo-2-cyclohexyl-4-[(4-methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)diazenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-cyclohexyl-4-[(4-methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)diazenyl]isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-cyclohexyl-4-[(4-methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)diazenyl]isoindole-1,3-dione is COC1=C(/N=N/c2c(Br)ccc3c2C(=O)N(C2CCCCC2)C3=O)C(=O)OC(C)(C)O1.
What is the InChIKey of 5-bromo-2-cyclohexyl-4-[(4-methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)diazenyl]isoindole-1,3-dione?
The InChIKey is DGEPFQKCIMKHAE-WCWDXBQESA-N. The full InChI is InChI=1S/C21H22BrN3O6/c1-21(2)30-19(28)16(20(29-3)31-21)24-23-15-13(22)10-9-12-14(15)18(27)25(17(12)26)11-7-5-4-6-8-11/h9-11H,4-8H2,1-3H3/b24-23+.
What are the key properties of 5-bromo-2-cyclohexyl-4-[(4-methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)diazenyl]isoindole-1,3-dione?
5-bromo-2-cyclohexyl-4-[(4-methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)diazenyl]isoindole-1,3-dione has a molecular weight of 492.33 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-cyclohexyl-4-[(4-methoxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)diazenyl]isoindole-1,3-dione is sourced from PubChem (CID 143507820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).