3,4,5-tribromo-8-iodoquinoline

C9H3Br3IN — CID 130499412

IUPAC3,4,5-tribromo-8-iodoquinoline
SMILESBrc1cnc2c(I)ccc(Br)c2c1Br
InChIInChI=1S/C9H3Br3IN/c10-4-1-2-6(13)9-7(4)8(12)5(11)3-14-9/h1-3H
InChIKeyZWQVYQDXFUVTDI-UHFFFAOYSA-N
MW491.75 g/mol
LogP5.13
Rot. Bonds

About 3,4,5-tribromo-8-iodoquinoline

3,4,5-tribromo-8-iodoquinoline (PubChem CID 130499412) has the molecular formula C9H3Br3IN and a molecular weight of 491.75 g/mol. Its IUPAC name is 3,4,5-tribromo-8-iodoquinoline.

Molecular Properties

Compound Name3,4,5-tribromo-8-iodoquinoline
PubChem CID130499412
Molecular FormulaC9H3Br3IN
Molecular Weight491.75 g/mol
Exact Mass488.69
IUPAC Name3,4,5-tribromo-8-iodoquinoline
SMILESBrc1cnc2c(I)ccc(Br)c2c1Br
InChIInChI=1S/C9H3Br3IN/c10-4-1-2-6(13)9-7(4)8(12)5(11)3-14-9/h1-3H
InChIKeyZWQVYQDXFUVTDI-UHFFFAOYSA-N
XLogP5.13
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.75
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-tribromo-8-iodoquinoline?
The IUPAC name of 3,4,5-tribromo-8-iodoquinoline (CID 130499412) is 3,4,5-tribromo-8-iodoquinoline.
What is the SMILES notation for 3,4,5-tribromo-8-iodoquinoline?
The canonical SMILES for 3,4,5-tribromo-8-iodoquinoline is Brc1cnc2c(I)ccc(Br)c2c1Br.
What is the InChIKey of 3,4,5-tribromo-8-iodoquinoline?
The InChIKey is ZWQVYQDXFUVTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Br3IN/c10-4-1-2-6(13)9-7(4)8(12)5(11)3-14-9/h1-3H.
What are the key properties of 3,4,5-tribromo-8-iodoquinoline?
3,4,5-tribromo-8-iodoquinoline has a molecular weight of 491.75 g/mol, XLogP of 5.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tribromo-8-iodoquinoline is sourced from PubChem (CID 130499412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).