methyl 1-ethyl-6,7-difluoro-2H-quinoline-3-carboxylate

C13H13F2NO2 — CID 134147936

IUPACmethyl 1-ethyl-6,7-difluoro-2H-quinoline-3-carboxylate
SMILESCCN1CC(C(=O)OC)=Cc2cc(F)c(F)cc21
InChIInChI=1S/C13H13F2NO2/c1-3-16-7-9(13(17)18-2)4-8-5-10(14)11(15)6-12(8)16/h4-6H,3,7H2,1-2H3
InChIKeyYUKAPOJCZIGQRO-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.36
Rot. Bonds2

About methyl 1-ethyl-6,7-difluoro-2H-quinoline-3-carboxylate

methyl 1-ethyl-6,7-difluoro-2H-quinoline-3-carboxylate (PubChem CID 134147936) has the molecular formula C13H13F2NO2 and a molecular weight of 253.25 g/mol. Its IUPAC name is methyl 1-ethyl-6,7-difluoro-2H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-6,7-difluoro-2H-quinoline-3-carboxylate
PubChem CID134147936
Molecular FormulaC13H13F2NO2
Molecular Weight253.25 g/mol
Exact Mass253.09
IUPAC Namemethyl 1-ethyl-6,7-difluoro-2H-quinoline-3-carboxylate
SMILESCCN1CC(C(=O)OC)=Cc2cc(F)c(F)cc21
InChIInChI=1S/C13H13F2NO2/c1-3-16-7-9(13(17)18-2)4-8-5-10(14)11(15)6-12(8)16/h4-6H,3,7H2,1-2H3
InChIKeyYUKAPOJCZIGQRO-UHFFFAOYSA-N
XLogP2.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-6,7-difluoro-2H-quinoline-3-carboxylate?
The IUPAC name of methyl 1-ethyl-6,7-difluoro-2H-quinoline-3-carboxylate (CID 134147936) is methyl 1-ethyl-6,7-difluoro-2H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 1-ethyl-6,7-difluoro-2H-quinoline-3-carboxylate?
The canonical SMILES for methyl 1-ethyl-6,7-difluoro-2H-quinoline-3-carboxylate is CCN1CC(C(=O)OC)=Cc2cc(F)c(F)cc21.
What is the InChIKey of methyl 1-ethyl-6,7-difluoro-2H-quinoline-3-carboxylate?
The InChIKey is YUKAPOJCZIGQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO2/c1-3-16-7-9(13(17)18-2)4-8-5-10(14)11(15)6-12(8)16/h4-6H,3,7H2,1-2H3.
What are the key properties of methyl 1-ethyl-6,7-difluoro-2H-quinoline-3-carboxylate?
methyl 1-ethyl-6,7-difluoro-2H-quinoline-3-carboxylate has a molecular weight of 253.25 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-6,7-difluoro-2H-quinoline-3-carboxylate is sourced from PubChem (CID 134147936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).