6,7-difluoro-4-oxo-1H-cinnoline-3-carboxylic acid

C9H4F2N2O3 — CID 112757336

IUPAC6,7-difluoro-4-oxo-1H-cinnoline-3-carboxylic acid
SMILESO=C(O)c1n[nH]c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C9H4F2N2O3/c10-4-1-3-6(2-5(4)11)12-13-7(8(3)14)9(15)16/h1-2H,(H,12,14)(H,15,16)
InChIKeySEGSDFFFMCXYPJ-UHFFFAOYSA-N
MW226.14 g/mol
LogP0.90
Rot. Bonds1

About 6,7-difluoro-4-oxo-1H-cinnoline-3-carboxylic acid

6,7-difluoro-4-oxo-1H-cinnoline-3-carboxylic acid (PubChem CID 112757336) has the molecular formula C9H4F2N2O3 and a molecular weight of 226.14 g/mol. Its IUPAC name is 6,7-difluoro-4-oxo-1H-cinnoline-3-carboxylic acid.

Molecular Properties

Compound Name6,7-difluoro-4-oxo-1H-cinnoline-3-carboxylic acid
PubChem CID112757336
Molecular FormulaC9H4F2N2O3
Molecular Weight226.14 g/mol
Exact Mass226.02
IUPAC Name6,7-difluoro-4-oxo-1H-cinnoline-3-carboxylic acid
SMILESO=C(O)c1n[nH]c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C9H4F2N2O3/c10-4-1-3-6(2-5(4)11)12-13-7(8(3)14)9(15)16/h1-2H,(H,12,14)(H,15,16)
InChIKeySEGSDFFFMCXYPJ-UHFFFAOYSA-N
XLogP0.90
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.14
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6,7-difluoro-4-oxo-1H-cinnoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-4-oxo-1H-cinnoline-3-carboxylic acid?
The IUPAC name of 6,7-difluoro-4-oxo-1H-cinnoline-3-carboxylic acid (CID 112757336) is 6,7-difluoro-4-oxo-1H-cinnoline-3-carboxylic acid.
What is the SMILES notation for 6,7-difluoro-4-oxo-1H-cinnoline-3-carboxylic acid?
The canonical SMILES for 6,7-difluoro-4-oxo-1H-cinnoline-3-carboxylic acid is O=C(O)c1n[nH]c2cc(F)c(F)cc2c1=O.
What is the InChIKey of 6,7-difluoro-4-oxo-1H-cinnoline-3-carboxylic acid?
The InChIKey is SEGSDFFFMCXYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F2N2O3/c10-4-1-3-6(2-5(4)11)12-13-7(8(3)14)9(15)16/h1-2H,(H,12,14)(H,15,16).
What are the key properties of 6,7-difluoro-4-oxo-1H-cinnoline-3-carboxylic acid?
6,7-difluoro-4-oxo-1H-cinnoline-3-carboxylic acid has a molecular weight of 226.14 g/mol, XLogP of 0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-4-oxo-1H-cinnoline-3-carboxylic acid is sourced from PubChem (CID 112757336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).