6-bromo-2-butyl-7-iodobenzo[de]isoquinoline-1,3-dione

C16H13BrINO2 — CID 134941631

IUPAC6-bromo-2-butyl-7-iodobenzo[de]isoquinoline-1,3-dione
SMILESCCCCN1C(=O)c2ccc(Br)c3c(I)ccc(c23)C1=O
InChIInChI=1S/C16H13BrINO2/c1-2-3-8-19-15(20)9-4-6-11(17)14-12(18)7-5-10(13(9)14)16(19)21/h4-7H,2-3,8H2,1H3
InChIKeyJEOXLROJAWMYSD-UHFFFAOYSA-N
MW458.09 g/mol
LogP4.60
Rot. Bonds3

About 6-bromo-2-butyl-7-iodobenzo[de]isoquinoline-1,3-dione

6-bromo-2-butyl-7-iodobenzo[de]isoquinoline-1,3-dione (PubChem CID 134941631) has the molecular formula C16H13BrINO2 and a molecular weight of 458.09 g/mol. Its IUPAC name is 6-bromo-2-butyl-7-iodobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-bromo-2-butyl-7-iodobenzo[de]isoquinoline-1,3-dione
PubChem CID134941631
Molecular FormulaC16H13BrINO2
Molecular Weight458.09 g/mol
Exact Mass456.92
IUPAC Name6-bromo-2-butyl-7-iodobenzo[de]isoquinoline-1,3-dione
SMILESCCCCN1C(=O)c2ccc(Br)c3c(I)ccc(c23)C1=O
InChIInChI=1S/C16H13BrINO2/c1-2-3-8-19-15(20)9-4-6-11(17)14-12(18)7-5-10(13(9)14)16(19)21/h4-7H,2-3,8H2,1H3
InChIKeyJEOXLROJAWMYSD-UHFFFAOYSA-N
XLogP4.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.09
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7,18-dibutyl-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 139206036
5,6-dibromo-2-butylisoindole-1,3-dione
CID 167440985
7-butyl-18-methyl-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 20683575
2,3-dibromo-6,13-dipentyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
CID 44549418
11,22-dibromo-7,18-dioctadecyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 56642040
7,18-dihexyl-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 12662880
11,30-dihexyl-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone
CID 101445919
7,22-dihexyl-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 101144513
7,18-diheptyl-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;ethane
CID 156899689
7-methyl-18-tridecyl-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 59566460
bis(7-methyl-18-pentyl-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);pentane
CID 158650735
3-[13-[3-[dimethyl(propyl)azaniumyl]propyl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]propyl-dimethyl-propylazanium dibromide
CID 170900600

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-butyl-7-iodobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-bromo-2-butyl-7-iodobenzo[de]isoquinoline-1,3-dione (CID 134941631) is 6-bromo-2-butyl-7-iodobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-bromo-2-butyl-7-iodobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-bromo-2-butyl-7-iodobenzo[de]isoquinoline-1,3-dione is CCCCN1C(=O)c2ccc(Br)c3c(I)ccc(c23)C1=O.
What is the InChIKey of 6-bromo-2-butyl-7-iodobenzo[de]isoquinoline-1,3-dione?
The InChIKey is JEOXLROJAWMYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrINO2/c1-2-3-8-19-15(20)9-4-6-11(17)14-12(18)7-5-10(13(9)14)16(19)21/h4-7H,2-3,8H2,1H3.
What are the key properties of 6-bromo-2-butyl-7-iodobenzo[de]isoquinoline-1,3-dione?
6-bromo-2-butyl-7-iodobenzo[de]isoquinoline-1,3-dione has a molecular weight of 458.09 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-butyl-7-iodobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 134941631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).