2-bromo-3-hexyl-8-iodoquinoline

C15H17BrIN — CID 163361941

IUPAC2-bromo-3-hexyl-8-iodoquinoline
SMILESCCCCCCc1cc2cccc(I)c2nc1Br
InChIInChI=1S/C15H17BrIN/c1-2-3-4-5-7-12-10-11-8-6-9-13(17)14(11)18-15(12)16/h6,8-10H,2-5,7H2,1H3
InChIKeyWRALYWGKZZJLCP-UHFFFAOYSA-N
MW418.12 g/mol
LogP5.72
Rot. Bonds5

About 2-bromo-3-hexyl-8-iodoquinoline

2-bromo-3-hexyl-8-iodoquinoline (PubChem CID 163361941) has the molecular formula C15H17BrIN and a molecular weight of 418.12 g/mol. Its IUPAC name is 2-bromo-3-hexyl-8-iodoquinoline.

Molecular Properties

Compound Name2-bromo-3-hexyl-8-iodoquinoline
PubChem CID163361941
Molecular FormulaC15H17BrIN
Molecular Weight418.12 g/mol
Exact Mass416.96
IUPAC Name2-bromo-3-hexyl-8-iodoquinoline
SMILESCCCCCCc1cc2cccc(I)c2nc1Br
InChIInChI=1S/C15H17BrIN/c1-2-3-4-5-7-12-10-11-8-6-9-13(17)14(11)18-15(12)16/h6,8-10H,2-5,7H2,1H3
InChIKeyWRALYWGKZZJLCP-UHFFFAOYSA-N
XLogP5.72
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.12
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2,3-diheptylanthracene
CID 14089075
2,3-dioctadecylpentacene
CID 91251003
1,4,6,9-tetrahexyl-2,7-diiodophenazine
CID 102461793
1-tetradecylnaphthalene
CID 14402128
1,2,3,4-tetraoctylpyrene
CID 149434411
10-decylpyren-1-amine
CID 87887464
2,3-dibromo-1,8-dioctylnaphthalene
CID 101389818
2-bromo-3-dodecylpyridine;hydrate
CID 162319717
3-octylquinolin-2-amine
CID 23131231
1,4-dibromo-2-hexyl-5-pentylbenzene
CID 146208294
2,3-dihexyl-6,7-diiodobiphenylene
CID 176885795
1-nonyl-2-pentylbenzene
CID 54050070

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-hexyl-8-iodoquinoline?
The IUPAC name of 2-bromo-3-hexyl-8-iodoquinoline (CID 163361941) is 2-bromo-3-hexyl-8-iodoquinoline.
What is the SMILES notation for 2-bromo-3-hexyl-8-iodoquinoline?
The canonical SMILES for 2-bromo-3-hexyl-8-iodoquinoline is CCCCCCc1cc2cccc(I)c2nc1Br.
What is the InChIKey of 2-bromo-3-hexyl-8-iodoquinoline?
The InChIKey is WRALYWGKZZJLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrIN/c1-2-3-4-5-7-12-10-11-8-6-9-13(17)14(11)18-15(12)16/h6,8-10H,2-5,7H2,1H3.
What are the key properties of 2-bromo-3-hexyl-8-iodoquinoline?
2-bromo-3-hexyl-8-iodoquinoline has a molecular weight of 418.12 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-hexyl-8-iodoquinoline is sourced from PubChem (CID 163361941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).