8-bromo-4-(chloromethyl)-2-propan-2-ylquinoline

C13H13BrClN — CID 82449036

IUPAC8-bromo-4-(chloromethyl)-2-propan-2-ylquinoline
SMILESCC(C)c1cc(CCl)c2cccc(Br)c2n1
InChIInChI=1S/C13H13BrClN/c1-8(2)12-6-9(7-15)10-4-3-5-11(14)13(10)16-12/h3-6,8H,7H2,1-2H3
InChIKeyZLDUWJSLHIGVMR-UHFFFAOYSA-N
MW298.61 g/mol
LogP4.86
Rot. Bonds2

About 8-bromo-4-(chloromethyl)-2-propan-2-ylquinoline

8-bromo-4-(chloromethyl)-2-propan-2-ylquinoline (PubChem CID 82449036) has the molecular formula C13H13BrClN and a molecular weight of 298.61 g/mol. Its IUPAC name is 8-bromo-4-(chloromethyl)-2-propan-2-ylquinoline.

Molecular Properties

Compound Name8-bromo-4-(chloromethyl)-2-propan-2-ylquinoline
PubChem CID82449036
Molecular FormulaC13H13BrClN
Molecular Weight298.61 g/mol
Exact Mass296.99
IUPAC Name8-bromo-4-(chloromethyl)-2-propan-2-ylquinoline
SMILESCC(C)c1cc(CCl)c2cccc(Br)c2n1
InChIInChI=1S/C13H13BrClN/c1-8(2)12-6-9(7-15)10-4-3-5-11(14)13(10)16-12/h3-6,8H,7H2,1-2H3
InChIKeyZLDUWJSLHIGVMR-UHFFFAOYSA-N
XLogP4.86
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.61
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-(chloromethyl)-2-propan-2-ylquinoline?
The IUPAC name of 8-bromo-4-(chloromethyl)-2-propan-2-ylquinoline (CID 82449036) is 8-bromo-4-(chloromethyl)-2-propan-2-ylquinoline.
What is the SMILES notation for 8-bromo-4-(chloromethyl)-2-propan-2-ylquinoline?
The canonical SMILES for 8-bromo-4-(chloromethyl)-2-propan-2-ylquinoline is CC(C)c1cc(CCl)c2cccc(Br)c2n1.
What is the InChIKey of 8-bromo-4-(chloromethyl)-2-propan-2-ylquinoline?
The InChIKey is ZLDUWJSLHIGVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN/c1-8(2)12-6-9(7-15)10-4-3-5-11(14)13(10)16-12/h3-6,8H,7H2,1-2H3.
What are the key properties of 8-bromo-4-(chloromethyl)-2-propan-2-ylquinoline?
8-bromo-4-(chloromethyl)-2-propan-2-ylquinoline has a molecular weight of 298.61 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-(chloromethyl)-2-propan-2-ylquinoline is sourced from PubChem (CID 82449036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).