3,6-dichloro-7-methoxyquinoline;3,6-dichloroquinolin-7-ol;tribromoborane

C19H12BBr3Cl4N2O2 — CID 157123152

IUPAC3,6-dichloro-7-methoxyquinoline;3,6-dichloroquinolin-7-ol;tribromoborane
SMILESBrB(Br)Br.COc1cc2ncc(Cl)cc2cc1Cl.Oc1cc2ncc(Cl)cc2cc1Cl
InChIInChI=1S/C10H7Cl2NO.C9H5Cl2NO.BBr3/c1-14-10-4-9-6(3-8(10)12)2-7(11)5-13-9;10-6-1-5-2-7(11)9(13)3-8(5)12-4-6;2-1(3)4/h2-5H,1H3;1-4,13H;
InChIKeyAIFDTVHRFNUNBW-UHFFFAOYSA-N
MW692.65 g/mol
LogP8.95
Rot. Bonds1

About 3,6-dichloro-7-methoxyquinoline;3,6-dichloroquinolin-7-ol;tribromoborane

3,6-dichloro-7-methoxyquinoline;3,6-dichloroquinolin-7-ol;tribromoborane (PubChem CID 157123152) has the molecular formula C19H12BBr3Cl4N2O2 and a molecular weight of 692.65 g/mol. Its IUPAC name is 3,6-dichloro-7-methoxyquinoline;3,6-dichloroquinolin-7-ol;tribromoborane.

Molecular Properties

Compound Name3,6-dichloro-7-methoxyquinoline;3,6-dichloroquinolin-7-ol;tribromoborane
PubChem CID157123152
Molecular FormulaC19H12BBr3Cl4N2O2
Molecular Weight692.65 g/mol
Exact Mass687.73
IUPAC Name3,6-dichloro-7-methoxyquinoline;3,6-dichloroquinolin-7-ol;tribromoborane
SMILESBrB(Br)Br.COc1cc2ncc(Cl)cc2cc1Cl.Oc1cc2ncc(Cl)cc2cc1Cl
InChIInChI=1S/C10H7Cl2NO.C9H5Cl2NO.BBr3/c1-14-10-4-9-6(3-8(10)12)2-7(11)5-13-9;10-6-1-5-2-7(11)9(13)3-8(5)12-4-6;2-1(3)4/h2-5H,1H3;1-4,13H;
InChIKeyAIFDTVHRFNUNBW-UHFFFAOYSA-N
XLogP8.95
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.65
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-7-methoxyquinoline;3,6-dichloroquinolin-7-ol;tribromoborane?
The IUPAC name of 3,6-dichloro-7-methoxyquinoline;3,6-dichloroquinolin-7-ol;tribromoborane (CID 157123152) is 3,6-dichloro-7-methoxyquinoline;3,6-dichloroquinolin-7-ol;tribromoborane.
What is the SMILES notation for 3,6-dichloro-7-methoxyquinoline;3,6-dichloroquinolin-7-ol;tribromoborane?
The canonical SMILES for 3,6-dichloro-7-methoxyquinoline;3,6-dichloroquinolin-7-ol;tribromoborane is BrB(Br)Br.COc1cc2ncc(Cl)cc2cc1Cl.Oc1cc2ncc(Cl)cc2cc1Cl.
What is the InChIKey of 3,6-dichloro-7-methoxyquinoline;3,6-dichloroquinolin-7-ol;tribromoborane?
The InChIKey is AIFDTVHRFNUNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2NO.C9H5Cl2NO.BBr3/c1-14-10-4-9-6(3-8(10)12)2-7(11)5-13-9;10-6-1-5-2-7(11)9(13)3-8(5)12-4-6;2-1(3)4/h2-5H,1H3;1-4,13H;.
What are the key properties of 3,6-dichloro-7-methoxyquinoline;3,6-dichloroquinolin-7-ol;tribromoborane?
3,6-dichloro-7-methoxyquinoline;3,6-dichloroquinolin-7-ol;tribromoborane has a molecular weight of 692.65 g/mol, XLogP of 8.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-7-methoxyquinoline;3,6-dichloroquinolin-7-ol;tribromoborane is sourced from PubChem (CID 157123152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).