1-ethyl-6,7-difluoro-4-oxocinnoline-3-carbonitrile

C11H7F2N3O — CID 23117754

IUPAC1-ethyl-6,7-difluoro-4-oxocinnoline-3-carbonitrile
SMILESCCn1nc(C#N)c(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C11H7F2N3O/c1-2-16-10-4-8(13)7(12)3-6(10)11(17)9(5-14)15-16/h3-4H,2H2,1H3
InChIKeyHSSZHGNQHYDDND-UHFFFAOYSA-N
MW235.19 g/mol
LogP1.57
Rot. Bonds1

About 1-ethyl-6,7-difluoro-4-oxocinnoline-3-carbonitrile

1-ethyl-6,7-difluoro-4-oxocinnoline-3-carbonitrile (PubChem CID 23117754) has the molecular formula C11H7F2N3O and a molecular weight of 235.19 g/mol. Its IUPAC name is 1-ethyl-6,7-difluoro-4-oxocinnoline-3-carbonitrile.

Molecular Properties

Compound Name1-ethyl-6,7-difluoro-4-oxocinnoline-3-carbonitrile
PubChem CID23117754
Molecular FormulaC11H7F2N3O
Molecular Weight235.19 g/mol
Exact Mass235.06
IUPAC Name1-ethyl-6,7-difluoro-4-oxocinnoline-3-carbonitrile
SMILESCCn1nc(C#N)c(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C11H7F2N3O/c1-2-16-10-4-8(13)7(12)3-6(10)11(17)9(5-14)15-16/h3-4H,2H2,1H3
InChIKeyHSSZHGNQHYDDND-UHFFFAOYSA-N
XLogP1.57
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 51.57
H-Bond Donors ≤ 50
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-carbonitrile?
The IUPAC name of 1-ethyl-6,7-difluoro-4-oxocinnoline-3-carbonitrile (CID 23117754) is 1-ethyl-6,7-difluoro-4-oxocinnoline-3-carbonitrile.
What is the SMILES notation for 1-ethyl-6,7-difluoro-4-oxocinnoline-3-carbonitrile?
The canonical SMILES for 1-ethyl-6,7-difluoro-4-oxocinnoline-3-carbonitrile is CCn1nc(C#N)c(=O)c2cc(F)c(F)cc21.
What is the InChIKey of 1-ethyl-6,7-difluoro-4-oxocinnoline-3-carbonitrile?
The InChIKey is HSSZHGNQHYDDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2N3O/c1-2-16-10-4-8(13)7(12)3-6(10)11(17)9(5-14)15-16/h3-4H,2H2,1H3.
What are the key properties of 1-ethyl-6,7-difluoro-4-oxocinnoline-3-carbonitrile?
1-ethyl-6,7-difluoro-4-oxocinnoline-3-carbonitrile has a molecular weight of 235.19 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 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-carbonitrile is sourced from PubChem (CID 23117754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).