methyl 2-(2-bromoethyl)-6-fluoro-3-methoxyquinoline-4-carboxylate

C14H13BrFNO3 — CID 67124135

IUPACmethyl 2-(2-bromoethyl)-6-fluoro-3-methoxyquinoline-4-carboxylate
SMILESCOC(=O)c1c(OC)c(CCBr)nc2ccc(F)cc12
InChIInChI=1S/C14H13BrFNO3/c1-19-13-11(5-6-15)17-10-4-3-8(16)7-9(10)12(13)14(18)20-2/h3-4,7H,5-6H2,1-2H3
InChIKeyKSLPBKQTQWIRQS-UHFFFAOYSA-N
MW342.16 g/mol
LogP3.11
Rot. Bonds4

About methyl 2-(2-bromoethyl)-6-fluoro-3-methoxyquinoline-4-carboxylate

methyl 2-(2-bromoethyl)-6-fluoro-3-methoxyquinoline-4-carboxylate (PubChem CID 67124135) has the molecular formula C14H13BrFNO3 and a molecular weight of 342.16 g/mol. Its IUPAC name is methyl 2-(2-bromoethyl)-6-fluoro-3-methoxyquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-bromoethyl)-6-fluoro-3-methoxyquinoline-4-carboxylate
PubChem CID67124135
Molecular FormulaC14H13BrFNO3
Molecular Weight342.16 g/mol
Exact Mass341.01
IUPAC Namemethyl 2-(2-bromoethyl)-6-fluoro-3-methoxyquinoline-4-carboxylate
SMILESCOC(=O)c1c(OC)c(CCBr)nc2ccc(F)cc12
InChIInChI=1S/C14H13BrFNO3/c1-19-13-11(5-6-15)17-10-4-3-8(16)7-9(10)12(13)14(18)20-2/h3-4,7H,5-6H2,1-2H3
InChIKeyKSLPBKQTQWIRQS-UHFFFAOYSA-N
XLogP3.11
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.16
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(2-bromoethyl)-6-fluoro-3-methoxyquinoline-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromoethyl)-6-fluoro-3-methoxyquinoline-4-carboxylate?
The IUPAC name of methyl 2-(2-bromoethyl)-6-fluoro-3-methoxyquinoline-4-carboxylate (CID 67124135) is methyl 2-(2-bromoethyl)-6-fluoro-3-methoxyquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-(2-bromoethyl)-6-fluoro-3-methoxyquinoline-4-carboxylate?
The canonical SMILES for methyl 2-(2-bromoethyl)-6-fluoro-3-methoxyquinoline-4-carboxylate is COC(=O)c1c(OC)c(CCBr)nc2ccc(F)cc12.
What is the InChIKey of methyl 2-(2-bromoethyl)-6-fluoro-3-methoxyquinoline-4-carboxylate?
The InChIKey is KSLPBKQTQWIRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO3/c1-19-13-11(5-6-15)17-10-4-3-8(16)7-9(10)12(13)14(18)20-2/h3-4,7H,5-6H2,1-2H3.
What are the key properties of methyl 2-(2-bromoethyl)-6-fluoro-3-methoxyquinoline-4-carboxylate?
methyl 2-(2-bromoethyl)-6-fluoro-3-methoxyquinoline-4-carboxylate has a molecular weight of 342.16 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromoethyl)-6-fluoro-3-methoxyquinoline-4-carboxylate is sourced from PubChem (CID 67124135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).