8-bromo-4-chloro-3-methyl-6-propan-2-ylquinoline

C13H13BrClN — CID 171373295

IUPAC8-bromo-4-chloro-3-methyl-6-propan-2-ylquinoline
SMILESCc1cnc2c(Br)cc(C(C)C)cc2c1Cl
InChIInChI=1S/C13H13BrClN/c1-7(2)9-4-10-12(15)8(3)6-16-13(10)11(14)5-9/h4-7H,1-3H3
InChIKeyOJUJVJJEWDJDGW-UHFFFAOYSA-N
MW298.61 g/mol
LogP5.08
Rot. Bonds1

About 8-bromo-4-chloro-3-methyl-6-propan-2-ylquinoline

8-bromo-4-chloro-3-methyl-6-propan-2-ylquinoline (PubChem CID 171373295) has the molecular formula C13H13BrClN and a molecular weight of 298.61 g/mol. Its IUPAC name is 8-bromo-4-chloro-3-methyl-6-propan-2-ylquinoline.

Molecular Properties

Compound Name8-bromo-4-chloro-3-methyl-6-propan-2-ylquinoline
PubChem CID171373295
Molecular FormulaC13H13BrClN
Molecular Weight298.61 g/mol
Exact Mass296.99
IUPAC Name8-bromo-4-chloro-3-methyl-6-propan-2-ylquinoline
SMILESCc1cnc2c(Br)cc(C(C)C)cc2c1Cl
InChIInChI=1S/C13H13BrClN/c1-7(2)9-4-10-12(15)8(3)6-16-13(10)11(14)5-9/h4-7H,1-3H3
InChIKeyOJUJVJJEWDJDGW-UHFFFAOYSA-N
XLogP5.08
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.61
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-chloro-3-methyl-6-propan-2-ylquinoline?
The IUPAC name of 8-bromo-4-chloro-3-methyl-6-propan-2-ylquinoline (CID 171373295) is 8-bromo-4-chloro-3-methyl-6-propan-2-ylquinoline.
What is the SMILES notation for 8-bromo-4-chloro-3-methyl-6-propan-2-ylquinoline?
The canonical SMILES for 8-bromo-4-chloro-3-methyl-6-propan-2-ylquinoline is Cc1cnc2c(Br)cc(C(C)C)cc2c1Cl.
What is the InChIKey of 8-bromo-4-chloro-3-methyl-6-propan-2-ylquinoline?
The InChIKey is OJUJVJJEWDJDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN/c1-7(2)9-4-10-12(15)8(3)6-16-13(10)11(14)5-9/h4-7H,1-3H3.
What are the key properties of 8-bromo-4-chloro-3-methyl-6-propan-2-ylquinoline?
8-bromo-4-chloro-3-methyl-6-propan-2-ylquinoline has a molecular weight of 298.61 g/mol, XLogP of 5.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-chloro-3-methyl-6-propan-2-ylquinoline is sourced from PubChem (CID 171373295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).