8-bromo-6-tert-butyl-4-chloro-3-methylquinoline

C14H15BrClN — CID 171373399

IUPAC8-bromo-6-tert-butyl-4-chloro-3-methylquinoline
SMILESCc1cnc2c(Br)cc(C(C)(C)C)cc2c1Cl
InChIInChI=1S/C14H15BrClN/c1-8-7-17-13-10(12(8)16)5-9(6-11(13)15)14(2,3)4/h5-7H,1-4H3
InChIKeyPZXCHBNXSAXUSO-UHFFFAOYSA-N
MW312.64 g/mol
LogP5.26
Rot. Bonds

About 8-bromo-6-tert-butyl-4-chloro-3-methylquinoline

8-bromo-6-tert-butyl-4-chloro-3-methylquinoline (PubChem CID 171373399) has the molecular formula C14H15BrClN and a molecular weight of 312.64 g/mol. Its IUPAC name is 8-bromo-6-tert-butyl-4-chloro-3-methylquinoline.

Molecular Properties

Compound Name8-bromo-6-tert-butyl-4-chloro-3-methylquinoline
PubChem CID171373399
Molecular FormulaC14H15BrClN
Molecular Weight312.64 g/mol
Exact Mass311.01
IUPAC Name8-bromo-6-tert-butyl-4-chloro-3-methylquinoline
SMILESCc1cnc2c(Br)cc(C(C)(C)C)cc2c1Cl
InChIInChI=1S/C14H15BrClN/c1-8-7-17-13-10(12(8)16)5-9(6-11(13)15)14(2,3)4/h5-7H,1-4H3
InChIKeyPZXCHBNXSAXUSO-UHFFFAOYSA-N
XLogP5.26
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.64
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-tert-butyl-4-chloro-3-methylquinoline?
The IUPAC name of 8-bromo-6-tert-butyl-4-chloro-3-methylquinoline (CID 171373399) is 8-bromo-6-tert-butyl-4-chloro-3-methylquinoline.
What is the SMILES notation for 8-bromo-6-tert-butyl-4-chloro-3-methylquinoline?
The canonical SMILES for 8-bromo-6-tert-butyl-4-chloro-3-methylquinoline is Cc1cnc2c(Br)cc(C(C)(C)C)cc2c1Cl.
What is the InChIKey of 8-bromo-6-tert-butyl-4-chloro-3-methylquinoline?
The InChIKey is PZXCHBNXSAXUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClN/c1-8-7-17-13-10(12(8)16)5-9(6-11(13)15)14(2,3)4/h5-7H,1-4H3.
What are the key properties of 8-bromo-6-tert-butyl-4-chloro-3-methylquinoline?
8-bromo-6-tert-butyl-4-chloro-3-methylquinoline has a molecular weight of 312.64 g/mol, XLogP of 5.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-tert-butyl-4-chloro-3-methylquinoline is sourced from PubChem (CID 171373399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).