ethyl 6,7-difluoro-4-oxo-3H-quinoline-3-carboxylate

C12H9F2NO3 — CID 70024897

IUPACethyl 6,7-difluoro-4-oxo-3H-quinoline-3-carboxylate
SMILESCCOC(=O)C1C=Nc2cc(F)c(F)cc2C1=O
InChIInChI=1S/C12H9F2NO3/c1-2-18-12(17)7-5-15-10-4-9(14)8(13)3-6(10)11(7)16/h3-5,7H,2H2,1H3
InChIKeyNPCJNDOZSIWDOS-UHFFFAOYSA-N
MW253.20 g/mol
LogP2.04
Rot. Bonds2

About ethyl 6,7-difluoro-4-oxo-3H-quinoline-3-carboxylate

ethyl 6,7-difluoro-4-oxo-3H-quinoline-3-carboxylate (PubChem CID 70024897) has the molecular formula C12H9F2NO3 and a molecular weight of 253.20 g/mol. Its IUPAC name is ethyl 6,7-difluoro-4-oxo-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,7-difluoro-4-oxo-3H-quinoline-3-carboxylate
PubChem CID70024897
Molecular FormulaC12H9F2NO3
Molecular Weight253.20 g/mol
Exact Mass253.06
IUPAC Nameethyl 6,7-difluoro-4-oxo-3H-quinoline-3-carboxylate
SMILESCCOC(=O)C1C=Nc2cc(F)c(F)cc2C1=O
InChIInChI=1S/C12H9F2NO3/c1-2-18-12(17)7-5-15-10-4-9(14)8(13)3-6(10)11(7)16/h3-5,7H,2H2,1H3
InChIKeyNPCJNDOZSIWDOS-UHFFFAOYSA-N
XLogP2.04
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-difluoro-4-oxo-3H-quinoline-3-carboxylate?
The IUPAC name of ethyl 6,7-difluoro-4-oxo-3H-quinoline-3-carboxylate (CID 70024897) is ethyl 6,7-difluoro-4-oxo-3H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6,7-difluoro-4-oxo-3H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 6,7-difluoro-4-oxo-3H-quinoline-3-carboxylate is CCOC(=O)C1C=Nc2cc(F)c(F)cc2C1=O.
What is the InChIKey of ethyl 6,7-difluoro-4-oxo-3H-quinoline-3-carboxylate?
The InChIKey is NPCJNDOZSIWDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO3/c1-2-18-12(17)7-5-15-10-4-9(14)8(13)3-6(10)11(7)16/h3-5,7H,2H2,1H3.
What are the key properties of ethyl 6,7-difluoro-4-oxo-3H-quinoline-3-carboxylate?
ethyl 6,7-difluoro-4-oxo-3H-quinoline-3-carboxylate has a molecular weight of 253.20 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7-difluoro-4-oxo-3H-quinoline-3-carboxylate is sourced from PubChem (CID 70024897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).