methyl 2-fluoro-8-methoxy-3-methylquinoline-6-carboxylate

C13H12FNO3 — CID 156896227

IUPACmethyl 2-fluoro-8-methoxy-3-methylquinoline-6-carboxylate
SMILESCOC(=O)c1cc(OC)c2nc(F)c(C)cc2c1
InChIInChI=1S/C13H12FNO3/c1-7-4-8-5-9(13(16)18-3)6-10(17-2)11(8)15-12(7)14/h4-6H,1-3H3
InChIKeyJDMXIZSYXYZBQR-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.48
Rot. Bonds2

About methyl 2-fluoro-8-methoxy-3-methylquinoline-6-carboxylate

methyl 2-fluoro-8-methoxy-3-methylquinoline-6-carboxylate (PubChem CID 156896227) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is methyl 2-fluoro-8-methoxy-3-methylquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-fluoro-8-methoxy-3-methylquinoline-6-carboxylate
PubChem CID156896227
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Namemethyl 2-fluoro-8-methoxy-3-methylquinoline-6-carboxylate
SMILESCOC(=O)c1cc(OC)c2nc(F)c(C)cc2c1
InChIInChI=1S/C13H12FNO3/c1-7-4-8-5-9(13(16)18-3)6-10(17-2)11(8)15-12(7)14/h4-6H,1-3H3
InChIKeyJDMXIZSYXYZBQR-UHFFFAOYSA-N
XLogP2.48
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-fluoro-8-methoxycinnoline-6-carboxylate
CID 156872839
methyl 3-fluoro-2-(1-hydroxyethyl)-8-methoxyquinoline-6-carboxylate
CID 166783051
methyl 8-methoxycinnoline-6-carboxylate
CID 156872747
dimethyl 8-methylquinoline-3,6-dicarboxylate
CID 164676656
methyl 2-(hydroxymethyl)-8-methoxyquinoline-6-carboxylate
CID 156872967
methyl 8-methoxy-4-methylquinoline-6-carboxylate
CID 71521814
methyl 8-methoxy-3-tributylstannylquinoline-6-carboxylate
CID 170992828
ethane;methyl 4-chloro-3-methoxy-5-methylbenzoate
CID 145414016
methyl 3-ethyl-7-methoxybenzimidazole-5-carboxylate
CID 66649571
ethane;methyl 3-chloro-8-fluoroquinoline-6-carboxylate
CID 145002118
ethyl 3-amino-8-methoxyquinoline-6-carboxylate
CID 156872720
methyl 3-cyclopropyl-8-methylquinoline-6-carboxylate
CID 165133811

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-8-methoxy-3-methylquinoline-6-carboxylate?
The IUPAC name of methyl 2-fluoro-8-methoxy-3-methylquinoline-6-carboxylate (CID 156896227) is methyl 2-fluoro-8-methoxy-3-methylquinoline-6-carboxylate.
What is the SMILES notation for methyl 2-fluoro-8-methoxy-3-methylquinoline-6-carboxylate?
The canonical SMILES for methyl 2-fluoro-8-methoxy-3-methylquinoline-6-carboxylate is COC(=O)c1cc(OC)c2nc(F)c(C)cc2c1.
What is the InChIKey of methyl 2-fluoro-8-methoxy-3-methylquinoline-6-carboxylate?
The InChIKey is JDMXIZSYXYZBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c1-7-4-8-5-9(13(16)18-3)6-10(17-2)11(8)15-12(7)14/h4-6H,1-3H3.
What are the key properties of methyl 2-fluoro-8-methoxy-3-methylquinoline-6-carboxylate?
methyl 2-fluoro-8-methoxy-3-methylquinoline-6-carboxylate has a molecular weight of 249.24 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-8-methoxy-3-methylquinoline-6-carboxylate is sourced from PubChem (CID 156896227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).