4-fluoro-2H-cinnolin-3-one

C8H5FN2O — CID 90896318

IUPAC4-fluoro-2H-cinnolin-3-one
SMILESO=c1[nH]nc2ccccc2c1F
InChIInChI=1S/C8H5FN2O/c9-7-5-3-1-2-4-6(5)10-11-8(7)12/h1-4H,(H,11,12)
InChIKeyGDOUGJGSARQZBR-UHFFFAOYSA-N
MW164.14 g/mol
LogP1.06
Rot. Bonds

About 4-fluoro-2H-cinnolin-3-one

4-fluoro-2H-cinnolin-3-one (PubChem CID 90896318) has the molecular formula C8H5FN2O and a molecular weight of 164.14 g/mol. Its IUPAC name is 4-fluoro-2H-cinnolin-3-one.

Molecular Properties

Compound Name4-fluoro-2H-cinnolin-3-one
PubChem CID90896318
Molecular FormulaC8H5FN2O
Molecular Weight164.14 g/mol
Exact Mass164.04
IUPAC Name4-fluoro-2H-cinnolin-3-one
SMILESO=c1[nH]nc2ccccc2c1F
InChIInChI=1S/C8H5FN2O/c9-7-5-3-1-2-4-6(5)10-11-8(7)12/h1-4H,(H,11,12)
InChIKeyGDOUGJGSARQZBR-UHFFFAOYSA-N
XLogP1.06
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.14
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2H-cinnolin-3-one?
The IUPAC name of 4-fluoro-2H-cinnolin-3-one (CID 90896318) is 4-fluoro-2H-cinnolin-3-one.
What is the SMILES notation for 4-fluoro-2H-cinnolin-3-one?
The canonical SMILES for 4-fluoro-2H-cinnolin-3-one is O=c1[nH]nc2ccccc2c1F.
What is the InChIKey of 4-fluoro-2H-cinnolin-3-one?
The InChIKey is GDOUGJGSARQZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5FN2O/c9-7-5-3-1-2-4-6(5)10-11-8(7)12/h1-4H,(H,11,12).
What are the key properties of 4-fluoro-2H-cinnolin-3-one?
4-fluoro-2H-cinnolin-3-one has a molecular weight of 164.14 g/mol, XLogP of 1.06, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2H-cinnolin-3-one is sourced from PubChem (CID 90896318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).