1-ethyl-6,7-difluoro-4-oxocinnoline-3-carboxylic acid

C11H8F2N2O3 — CID 14125830

IUPAC1-ethyl-6,7-difluoro-4-oxocinnoline-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C11H8F2N2O3/c1-2-15-8-4-7(13)6(12)3-5(8)10(16)9(14-15)11(17)18/h3-4H,2H2,1H3,(H,17,18)
InChIKeyFXSSSLBZFOEETH-UHFFFAOYSA-N
MW254.19 g/mol
LogP1.39
Rot. Bonds2

About 1-ethyl-6,7-difluoro-4-oxocinnoline-3-carboxylic acid

1-ethyl-6,7-difluoro-4-oxocinnoline-3-carboxylic acid (PubChem CID 14125830) has the molecular formula C11H8F2N2O3 and a molecular weight of 254.19 g/mol. Its IUPAC name is 1-ethyl-6,7-difluoro-4-oxocinnoline-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-6,7-difluoro-4-oxocinnoline-3-carboxylic acid
PubChem CID14125830
Molecular FormulaC11H8F2N2O3
Molecular Weight254.19 g/mol
Exact Mass254.05
IUPAC Name1-ethyl-6,7-difluoro-4-oxocinnoline-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C11H8F2N2O3/c1-2-15-8-4-7(13)6(12)3-5(8)10(16)9(14-15)11(17)18/h3-4H,2H2,1H3,(H,17,18)
InChIKeyFXSSSLBZFOEETH-UHFFFAOYSA-N
XLogP1.39
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6,7-difluoro-4-oxocinnoline-3-carboxylic acid?
The IUPAC name of 1-ethyl-6,7-difluoro-4-oxocinnoline-3-carboxylic acid (CID 14125830) is 1-ethyl-6,7-difluoro-4-oxocinnoline-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-6,7-difluoro-4-oxocinnoline-3-carboxylic acid?
The canonical SMILES for 1-ethyl-6,7-difluoro-4-oxocinnoline-3-carboxylic acid is CCn1nc(C(=O)O)c(=O)c2cc(F)c(F)cc21.
What is the InChIKey of 1-ethyl-6,7-difluoro-4-oxocinnoline-3-carboxylic acid?
The InChIKey is FXSSSLBZFOEETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O3/c1-2-15-8-4-7(13)6(12)3-5(8)10(16)9(14-15)11(17)18/h3-4H,2H2,1H3,(H,17,18).
What are the key properties of 1-ethyl-6,7-difluoro-4-oxocinnoline-3-carboxylic acid?
1-ethyl-6,7-difluoro-4-oxocinnoline-3-carboxylic acid has a molecular weight of 254.19 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6,7-difluoro-4-oxocinnoline-3-carboxylic acid is sourced from PubChem (CID 14125830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).