3-benzyl-6-bromo-2-chloro-7-methylquinoline

C17H13BrClN — CID 59444018

IUPAC3-benzyl-6-bromo-2-chloro-7-methylquinoline
SMILESCc1cc2nc(Cl)c(Cc3ccccc3)cc2cc1Br
InChIInChI=1S/C17H13BrClN/c1-11-7-16-13(10-15(11)18)9-14(17(19)20-16)8-12-5-3-2-4-6-12/h2-7,9-10H,8H2,1H3
InChIKeyDJRPEAYJKJRXNX-UHFFFAOYSA-N
MW346.66 g/mol
LogP5.55
Rot. Bonds2

About 3-benzyl-6-bromo-2-chloro-7-methylquinoline

3-benzyl-6-bromo-2-chloro-7-methylquinoline (PubChem CID 59444018) has the molecular formula C17H13BrClN and a molecular weight of 346.66 g/mol. Its IUPAC name is 3-benzyl-6-bromo-2-chloro-7-methylquinoline.

Molecular Properties

Compound Name3-benzyl-6-bromo-2-chloro-7-methylquinoline
PubChem CID59444018
Molecular FormulaC17H13BrClN
Molecular Weight346.66 g/mol
Exact Mass344.99
IUPAC Name3-benzyl-6-bromo-2-chloro-7-methylquinoline
SMILESCc1cc2nc(Cl)c(Cc3ccccc3)cc2cc1Br
InChIInChI=1S/C17H13BrClN/c1-11-7-16-13(10-15(11)18)9-14(17(19)20-16)8-12-5-3-2-4-6-12/h2-7,9-10H,8H2,1H3
InChIKeyDJRPEAYJKJRXNX-UHFFFAOYSA-N
XLogP5.55
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.66
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-bromo-2-chloro-7-methylquinoline?
The IUPAC name of 3-benzyl-6-bromo-2-chloro-7-methylquinoline (CID 59444018) is 3-benzyl-6-bromo-2-chloro-7-methylquinoline.
What is the SMILES notation for 3-benzyl-6-bromo-2-chloro-7-methylquinoline?
The canonical SMILES for 3-benzyl-6-bromo-2-chloro-7-methylquinoline is Cc1cc2nc(Cl)c(Cc3ccccc3)cc2cc1Br.
What is the InChIKey of 3-benzyl-6-bromo-2-chloro-7-methylquinoline?
The InChIKey is DJRPEAYJKJRXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClN/c1-11-7-16-13(10-15(11)18)9-14(17(19)20-16)8-12-5-3-2-4-6-12/h2-7,9-10H,8H2,1H3.
What are the key properties of 3-benzyl-6-bromo-2-chloro-7-methylquinoline?
3-benzyl-6-bromo-2-chloro-7-methylquinoline has a molecular weight of 346.66 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-bromo-2-chloro-7-methylquinoline is sourced from PubChem (CID 59444018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).