3-(bromomethyl)-6-methoxy-2-phenylquinoline

C17H14BrNO — CID 67199058

IUPAC3-(bromomethyl)-6-methoxy-2-phenylquinoline
SMILESCOc1ccc2nc(-c3ccccc3)c(CBr)cc2c1
InChIInChI=1S/C17H14BrNO/c1-20-15-7-8-16-13(10-15)9-14(11-18)17(19-16)12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyLDMFEBARMYCHSR-UHFFFAOYSA-N
MW328.21 g/mol
LogP4.81
Rot. Bonds3

About 3-(bromomethyl)-6-methoxy-2-phenylquinoline

3-(bromomethyl)-6-methoxy-2-phenylquinoline (PubChem CID 67199058) has the molecular formula C17H14BrNO and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-(bromomethyl)-6-methoxy-2-phenylquinoline.

Molecular Properties

Compound Name3-(bromomethyl)-6-methoxy-2-phenylquinoline
PubChem CID67199058
Molecular FormulaC17H14BrNO
Molecular Weight328.21 g/mol
Exact Mass327.03
IUPAC Name3-(bromomethyl)-6-methoxy-2-phenylquinoline
SMILESCOc1ccc2nc(-c3ccccc3)c(CBr)cc2c1
InChIInChI=1S/C17H14BrNO/c1-20-15-7-8-16-13(10-15)9-14(11-18)17(19-16)12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyLDMFEBARMYCHSR-UHFFFAOYSA-N
XLogP4.81
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-(bromomethyl)-6-methoxy-2-phenylquinoline?
The IUPAC name of 3-(bromomethyl)-6-methoxy-2-phenylquinoline (CID 67199058) is 3-(bromomethyl)-6-methoxy-2-phenylquinoline.
What is the SMILES notation for 3-(bromomethyl)-6-methoxy-2-phenylquinoline?
The canonical SMILES for 3-(bromomethyl)-6-methoxy-2-phenylquinoline is COc1ccc2nc(-c3ccccc3)c(CBr)cc2c1.
What is the InChIKey of 3-(bromomethyl)-6-methoxy-2-phenylquinoline?
The InChIKey is LDMFEBARMYCHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO/c1-20-15-7-8-16-13(10-15)9-14(11-18)17(19-16)12-5-3-2-4-6-12/h2-10H,11H2,1H3.
What are the key properties of 3-(bromomethyl)-6-methoxy-2-phenylquinoline?
3-(bromomethyl)-6-methoxy-2-phenylquinoline has a molecular weight of 328.21 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-6-methoxy-2-phenylquinoline is sourced from PubChem (CID 67199058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).