ethyl 6,7-difluoro-1-hydroxy-2-methyl-4-oxoquinoline-3-carboxylate

C13H11F2NO4 — CID 10826811

IUPACethyl 6,7-difluoro-1-hydroxy-2-methyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(C)n(O)c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C13H11F2NO4/c1-3-20-13(18)11-6(2)16(19)10-5-9(15)8(14)4-7(10)12(11)17/h4-5,19H,3H2,1-2H3
InChIKeyYZLJFTCVPWPHDK-UHFFFAOYSA-N
MW283.23 g/mol
LogP2.00
Rot. Bonds2

About ethyl 6,7-difluoro-1-hydroxy-2-methyl-4-oxoquinoline-3-carboxylate

ethyl 6,7-difluoro-1-hydroxy-2-methyl-4-oxoquinoline-3-carboxylate (PubChem CID 10826811) has the molecular formula C13H11F2NO4 and a molecular weight of 283.23 g/mol. Its IUPAC name is ethyl 6,7-difluoro-1-hydroxy-2-methyl-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,7-difluoro-1-hydroxy-2-methyl-4-oxoquinoline-3-carboxylate
PubChem CID10826811
Molecular FormulaC13H11F2NO4
Molecular Weight283.23 g/mol
Exact Mass283.07
IUPAC Nameethyl 6,7-difluoro-1-hydroxy-2-methyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(C)n(O)c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C13H11F2NO4/c1-3-20-13(18)11-6(2)16(19)10-5-9(15)8(14)4-7(10)12(11)17/h4-5,19H,3H2,1-2H3
InChIKeyYZLJFTCVPWPHDK-UHFFFAOYSA-N
XLogP2.00
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-difluoro-1-hydroxy-2-methyl-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 6,7-difluoro-1-hydroxy-2-methyl-4-oxoquinoline-3-carboxylate (CID 10826811) is ethyl 6,7-difluoro-1-hydroxy-2-methyl-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6,7-difluoro-1-hydroxy-2-methyl-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6,7-difluoro-1-hydroxy-2-methyl-4-oxoquinoline-3-carboxylate is CCOC(=O)c1c(C)n(O)c2cc(F)c(F)cc2c1=O.
What is the InChIKey of ethyl 6,7-difluoro-1-hydroxy-2-methyl-4-oxoquinoline-3-carboxylate?
The InChIKey is YZLJFTCVPWPHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO4/c1-3-20-13(18)11-6(2)16(19)10-5-9(15)8(14)4-7(10)12(11)17/h4-5,19H,3H2,1-2H3.
What are the key properties of ethyl 6,7-difluoro-1-hydroxy-2-methyl-4-oxoquinoline-3-carboxylate?
ethyl 6,7-difluoro-1-hydroxy-2-methyl-4-oxoquinoline-3-carboxylate has a molecular weight of 283.23 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7-difluoro-1-hydroxy-2-methyl-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 10826811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).